2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne

C16H24O2 — CID 11368660

IUPAC2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne
SMILESC#CC(CCC(=C)C)OC/C(C)=C/COCC=C
InChIInChI=1S/C16H24O2/c1-6-11-17-12-10-15(5)13-18-16(7-2)9-8-14(3)4/h2,6,10,16H,1,3,8-9,11-13H2,4-5H3/b15-10+
InChIKeyQRGQIEIKOSKWOR-XNTDXEJSSA-N
MW248.37 g/mol
LogP3.51
Rot. Bonds10

About 2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne

2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne (PubChem CID 11368660) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne.

Molecular Properties

Compound Name2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne
PubChem CID11368660
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne
SMILESC#CC(CCC(=C)C)OC/C(C)=C/COCC=C
InChIInChI=1S/C16H24O2/c1-6-11-17-12-10-15(5)13-18-16(7-2)9-8-14(3)4/h2,6,10,16H,1,3,8-9,11-13H2,4-5H3/b15-10+
InChIKeyQRGQIEIKOSKWOR-XNTDXEJSSA-N
XLogP3.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-2-methyl-5-(3-methylbut-2-enoxy)nona-1,8-dien-3-yne
CID 71614405
(2E)-3,7-dimethyl-1-[(5R)-2-methylnona-1,8-dien-3-yn-5-yl]oxyocta-2,6-diene
CID 71614406
(5R)-5-[(E)-but-2-enoxy]-2-methylnona-1,8-dien-3-yne
CID 71614408
3-(4-Methylpent-4-en-2-ynoxy)cyclohexene
CID 85686558
2-Methyl-5-(2-methylprop-2-enoxy)hept-1-en-6-yne
CID 135072375
(E)-6-methyl-3-(2-methylprop-2-enoxy)-8-prop-2-enoxyoct-6-en-1-yne
CID 135072461
(4E)-5,9-dimethyl-3-prop-2-enoxydeca-4,8-dien-1-yne
CID 10921983
3,5-Dimethoxyoct-1-en-7-yne
CID 59934834
3-Methyl-5-(3-methylnon-3-en-1-yn-5-yloxy)non-3-en-1-yne
CID 150386721
(E)-3-(4-prop-2-enoxybut-2-ynoxy)dodec-6-en-1-yne
CID 10708513
(Z)-4-methoxy-1-(3-methylbut-2-enoxy)oct-2-ene
CID 12000181
(2E)-3,7-dimethyl-1-[(Z)-5-methylhept-4-en-6-yn-3-yl]oxyocta-2,6-diene
CID 24772884

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne?
The IUPAC name of 2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne (CID 11368660) is 2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne.
What is the SMILES notation for 2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne?
The canonical SMILES for 2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne is C#CC(CCC(=C)C)OC/C(C)=C/COCC=C.
What is the InChIKey of 2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne?
The InChIKey is QRGQIEIKOSKWOR-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-11-17-12-10-15(5)13-18-16(7-2)9-8-14(3)4/h2,6,10,16H,1,3,8-9,11-13H2,4-5H3/b15-10+.
What are the key properties of 2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne?
2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne has a molecular weight of 248.37 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(E)-2-methyl-4-prop-2-enoxybut-2-enoxy]hept-1-en-6-yne is sourced from PubChem (CID 11368660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).