3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene

C92H124O10 — CID 161464008

IUPAC3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene
SMILESC#CC(C#C)OC.C#CC(C#CC)OC.C#CC(C#CCC)OC.C#CC(C#Cc1ccccc1)OC.C#CC(CCC)OC.CC#CC(CCC)OC.CCC#CC(CCC)OC.CCC#CC(OC)C(C)C.CCCC(C#Cc1ccccc1)OC.COC(C#Cc1ccccc1)C(C)C
InChIInChI=1S/2C13H16O.C12H10O.2C9H16O.C8H10O.C8H14O.C7H12O.C7H8O.C6H6O/c1-11(2)13(14-3)10-9-12-7-5-4-6-8-12;1-3-7-13(14-2)11-10-12-8-5-4-6-9-12;1-3-12(13-2)10-9-11-7-5-4-6-8-11;1-5-6-7-9(10-4)8(2)3;1-4-6-8-9(10-3)7-5-2;1-4-6-7-8(5-2)9-3;1-4-6-8(9-3)7-5-2;2*1-4-6-7(5-2)8-3;1-4-6(5-2)7-3/h4-8,11,13H,1-3H3;4-6,8-9,13H,3,7H2,1-2H3;1,4-8,12H,2H3;8-9H,5H2,1-4H3;9H,4-5,7H2,1-3H3;2,8H,4H2,1,3H3;8H,4,6H2,1-3H3;2,7H,4,6H2,1,3H3;2,7H,1,3H3;1-2,6H,3H3
InChIKeyWCEMPXNNVJPSKO-UHFFFAOYSA-N
MW1389.99 g/mol
LogP16.77
Rot. Bonds20

About 3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene

3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene (PubChem CID 161464008) has the molecular formula C92H124O10 and a molecular weight of 1389.99 g/mol. Its IUPAC name is 3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene.

Molecular Properties

Compound Name3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene
PubChem CID161464008
Molecular FormulaC92H124O10
Molecular Weight1389.99 g/mol
Exact Mass1388.92
IUPAC Name3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene
SMILESC#CC(C#C)OC.C#CC(C#CC)OC.C#CC(C#CCC)OC.C#CC(C#Cc1ccccc1)OC.C#CC(CCC)OC.CC#CC(CCC)OC.CCC#CC(CCC)OC.CCC#CC(OC)C(C)C.CCCC(C#Cc1ccccc1)OC.COC(C#Cc1ccccc1)C(C)C
InChIInChI=1S/2C13H16O.C12H10O.2C9H16O.C8H10O.C8H14O.C7H12O.C7H8O.C6H6O/c1-11(2)13(14-3)10-9-12-7-5-4-6-8-12;1-3-7-13(14-2)11-10-12-8-5-4-6-9-12;1-3-12(13-2)10-9-11-7-5-4-6-8-11;1-5-6-7-9(10-4)8(2)3;1-4-6-8-9(10-3)7-5-2;1-4-6-7-8(5-2)9-3;1-4-6-8(9-3)7-5-2;2*1-4-6-7(5-2)8-3;1-4-6(5-2)7-3/h4-8,11,13H,1-3H3;4-6,8-9,13H,3,7H2,1-2H3;1,4-8,12H,2H3;8-9H,5H2,1-4H3;9H,4-5,7H2,1-3H3;2,8H,4H2,1,3H3;8H,4,6H2,1-3H3;2,7H,4,6H2,1,3H3;2,7H,1,3H3;1-2,6H,3H3
InChIKeyWCEMPXNNVJPSKO-UHFFFAOYSA-N
XLogP16.77
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001389.99
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene?
The IUPAC name of 3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene (CID 161464008) is 3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene.
What is the SMILES notation for 3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene?
The canonical SMILES for 3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene is C#CC(C#C)OC.C#CC(C#CC)OC.C#CC(C#CCC)OC.C#CC(C#Cc1ccccc1)OC.C#CC(CCC)OC.CC#CC(CCC)OC.CCC#CC(CCC)OC.CCC#CC(OC)C(C)C.CCCC(C#Cc1ccccc1)OC.COC(C#Cc1ccccc1)C(C)C.
What is the InChIKey of 3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene?
The InChIKey is WCEMPXNNVJPSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16O.C12H10O.2C9H16O.C8H10O.C8H14O.C7H12O.C7H8O.C6H6O/c1-11(2)13(14-3)10-9-12-7-5-4-6-8-12;1-3-7-13(14-2)11-10-12-8-5-4-6-9-12;1-3-12(13-2)10-9-11-7-5-4-6-8-11;1-5-6-7-9(10-4)8(2)3;1-4-6-8-9(10-3)7-5-2;1-4-6-7-8(5-2)9-3;1-4-6-8(9-3)7-5-2;2*1-4-6-7(5-2)8-3;1-4-6(5-2)7-3/h4-8,11,13H,1-3H3;4-6,8-9,13H,3,7H2,1-2H3;1,4-8,12H,2H3;8-9H,5H2,1-4H3;9H,4-5,7H2,1-3H3;2,8H,4H2,1,3H3;8H,4,6H2,1-3H3;2,7H,4,6H2,1,3H3;2,7H,1,3H3;1-2,6H,3H3.
What are the key properties of 3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene?
3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene has a molecular weight of 1389.99 g/mol, XLogP of 16.77, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyhepta-1,4-diyne;4-methoxyhept-2-yne;3-methoxyhexa-1,4-diyne;3-methoxyhex-1-yne;3-methoxyhex-1-ynylbenzene;5-methoxy-6-methylhept-3-yne;(3-methoxy-4-methylpent-1-ynyl)benzene;5-methoxyoct-3-yne;3-methoxypenta-1,4-diyne;3-methoxypenta-1,4-diynylbenzene is sourced from PubChem (CID 161464008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).