1-hexa-2,4-diynyl-2-methoxybenzene

C13H12O — CID 5319414

IUPAC1-hexa-2,4-diynyl-2-methoxybenzene
SMILESCC#CC#CCc1ccccc1OC
InChIInChI=1S/C13H12O/c1-3-4-5-6-9-12-10-7-8-11-13(12)14-2/h7-8,10-11H,9H2,1-2H3
InChIKeyAWBXMNYCXOZEMM-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.26
Rot. Bonds2

About 1-hexa-2,4-diynyl-2-methoxybenzene

1-hexa-2,4-diynyl-2-methoxybenzene (PubChem CID 5319414) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-hexa-2,4-diynyl-2-methoxybenzene.

Molecular Properties

Compound Name1-hexa-2,4-diynyl-2-methoxybenzene
PubChem CID5319414
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name1-hexa-2,4-diynyl-2-methoxybenzene
SMILESCC#CC#CCc1ccccc1OC
InChIInChI=1S/C13H12O/c1-3-4-5-6-9-12-10-7-8-11-13(12)14-2/h7-8,10-11H,9H2,1-2H3
InChIKeyAWBXMNYCXOZEMM-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyphenyl)prop-1-ynyl-trimethylsilane
CID 101398032
4-(2-methoxyphenyl)but-2-ynoic acid
CID 64535193
3-dodeca-2,4,6,8,10-pentaynyl-2-methoxypyridine
CID 59977954
azane;dichloroplatinum;2-(2-methoxyphenyl)acetonitrile
CID 87598174
2-[3-(2-methoxyphenyl)prop-1-ynyl]furan
CID 101416013
(2-(111C)methoxyphenyl)methanol
CID 59897789
2-[3-(2-methoxyphenyl)prop-1-ynylamino]acetamide
CID 67925876
lithium (2-methoxyphenyl)methanolate
CID 139799103
ethane;1-methoxy-2-[3-(2-methoxyphenyl)propyl]benzene
CID 91290457
[2-[(2-methoxyphenyl)methyl]phenyl]methylphosphane
CID 69335207
1-(2-chloroprop-2-enyl)-2-methoxybenzene
CID 24721826
2-[but-2-ynyl-[(2-methoxyphenyl)methyl]amino]ethanol
CID 111461930

Frequently Asked Questions

What is the IUPAC name of 1-hexa-2,4-diynyl-2-methoxybenzene?
The IUPAC name of 1-hexa-2,4-diynyl-2-methoxybenzene (CID 5319414) is 1-hexa-2,4-diynyl-2-methoxybenzene.
What is the SMILES notation for 1-hexa-2,4-diynyl-2-methoxybenzene?
The canonical SMILES for 1-hexa-2,4-diynyl-2-methoxybenzene is CC#CC#CCc1ccccc1OC.
What is the InChIKey of 1-hexa-2,4-diynyl-2-methoxybenzene?
The InChIKey is AWBXMNYCXOZEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c1-3-4-5-6-9-12-10-7-8-11-13(12)14-2/h7-8,10-11H,9H2,1-2H3.
What are the key properties of 1-hexa-2,4-diynyl-2-methoxybenzene?
1-hexa-2,4-diynyl-2-methoxybenzene has a molecular weight of 184.24 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-2,4-diynyl-2-methoxybenzene is sourced from PubChem (CID 5319414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).