(1-heptoxy-2-methylpent-4-en-2-yl)benzene

C19H30O — CID 163895565

IUPAC(1-heptoxy-2-methylpent-4-en-2-yl)benzene
SMILESC=CCC(C)(COCCCCCCC)c1ccccc1
InChIInChI=1S/C19H30O/c1-4-6-7-8-12-16-20-17-19(3,15-5-2)18-13-10-9-11-14-18/h5,9-11,13-14H,2,4,6-8,12,15-17H2,1,3H3
InChIKeyQFHHLQCEMJWJFB-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.51
Rot. Bonds11

About (1-heptoxy-2-methylpent-4-en-2-yl)benzene

(1-heptoxy-2-methylpent-4-en-2-yl)benzene (PubChem CID 163895565) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (1-heptoxy-2-methylpent-4-en-2-yl)benzene.

Molecular Properties

Compound Name(1-heptoxy-2-methylpent-4-en-2-yl)benzene
PubChem CID163895565
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(1-heptoxy-2-methylpent-4-en-2-yl)benzene
SMILESC=CCC(C)(COCCCCCCC)c1ccccc1
InChIInChI=1S/C19H30O/c1-4-6-7-8-12-16-20-17-19(3,15-5-2)18-13-10-9-11-14-18/h5,9-11,13-14H,2,4,6-8,12,15-17H2,1,3H3
InChIKeyQFHHLQCEMJWJFB-UHFFFAOYSA-N
XLogP5.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1-heptoxy-2-methylpent-4-en-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-1,2-diphenylpent-4-en-1-one;1-octoxyoctane
CID 70615987
(5-heptoxy-2-methylpentan-2-yl)benzene
CID 143912410
1-pentoxypentane;styrene
CID 174531543
5-methyl-4,4-bis(pentoxymethyl)hex-1-ene
CID 176894839
fluorobenzene;1-hexoxyhexane
CID 174664464
2-hexoxy-2-phenylpropan-1-ol
CID 10105542
4-octadecoxybutylbenzene
CID 70977182
[(2S)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966369
3-decoxypropylbenzene
CID 150065328
[(2R)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966368
2-phenyldecan-2-amine
CID 63408050
5-pentoxypentylbenzene
CID 19046566

Frequently Asked Questions

What is the IUPAC name of (1-heptoxy-2-methylpent-4-en-2-yl)benzene?
The IUPAC name of (1-heptoxy-2-methylpent-4-en-2-yl)benzene (CID 163895565) is (1-heptoxy-2-methylpent-4-en-2-yl)benzene.
What is the SMILES notation for (1-heptoxy-2-methylpent-4-en-2-yl)benzene?
The canonical SMILES for (1-heptoxy-2-methylpent-4-en-2-yl)benzene is C=CCC(C)(COCCCCCCC)c1ccccc1.
What is the InChIKey of (1-heptoxy-2-methylpent-4-en-2-yl)benzene?
The InChIKey is QFHHLQCEMJWJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-4-6-7-8-12-16-20-17-19(3,15-5-2)18-13-10-9-11-14-18/h5,9-11,13-14H,2,4,6-8,12,15-17H2,1,3H3.
What are the key properties of (1-heptoxy-2-methylpent-4-en-2-yl)benzene?
(1-heptoxy-2-methylpent-4-en-2-yl)benzene has a molecular weight of 274.45 g/mol, XLogP of 5.51, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptoxy-2-methylpent-4-en-2-yl)benzene is sourced from PubChem (CID 163895565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).