3,7-dimethyloctyl (E)-3-phenylprop-2-enoate

C19H28O2 — CID 12944529

IUPAC3,7-dimethyloctyl (E)-3-phenylprop-2-enoate
SMILESCC(C)CCCC(C)CCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H28O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,10-13,16-17H,7-9,14-15H2,1-3H3/b13-12+
InChIKeyZZVJIXKMRZLYHT-OUKQBFOZSA-N
MW288.43 g/mol
LogP5.10
Rot. Bonds9

About 3,7-dimethyloctyl (E)-3-phenylprop-2-enoate

3,7-dimethyloctyl (E)-3-phenylprop-2-enoate (PubChem CID 12944529) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3,7-dimethyloctyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3,7-dimethyloctyl (E)-3-phenylprop-2-enoate
PubChem CID12944529
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3,7-dimethyloctyl (E)-3-phenylprop-2-enoate
SMILESCC(C)CCCC(C)CCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H28O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,10-13,16-17H,7-9,14-15H2,1-3H3/b13-12+
InChIKeyZZVJIXKMRZLYHT-OUKQBFOZSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
CID 86310523
[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
2-(3-methylbutylamino)ethyl (E)-3-phenylprop-2-enoate
CID 82532023
6-methylheptyl 5-phenylpenta-2,4-dienoate
CID 175772411
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
3-[(E)-3-phenylprop-2-enoyl]oxypropylazanium
CID 58816851
6-methylheptyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 22341896
4-bromobutyl 3-phenylprop-2-enoate
CID 72801384
5-hydroxypentyl 3-phenylprop-2-enoate
CID 71335867
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloctyl (E)-3-phenylprop-2-enoate?
The IUPAC name of 3,7-dimethyloctyl (E)-3-phenylprop-2-enoate (CID 12944529) is 3,7-dimethyloctyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for 3,7-dimethyloctyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for 3,7-dimethyloctyl (E)-3-phenylprop-2-enoate is CC(C)CCCC(C)CCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of 3,7-dimethyloctyl (E)-3-phenylprop-2-enoate?
The InChIKey is ZZVJIXKMRZLYHT-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H28O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,10-13,16-17H,7-9,14-15H2,1-3H3/b13-12+.
What are the key properties of 3,7-dimethyloctyl (E)-3-phenylprop-2-enoate?
3,7-dimethyloctyl (E)-3-phenylprop-2-enoate has a molecular weight of 288.43 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloctyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 12944529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).