[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate

C19H26O2 — CID 86310523

IUPAC[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
SMILESCC(C)=CCC[C@H](C)CCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+/t17-/m0/s1
InChIKeyKMXKQELDKDGFRN-UJGDBWEASA-N
MW286.42 g/mol
LogP5.02
Rot. Bonds8

About [(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate

[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate (PubChem CID 86310523) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
PubChem CID86310523
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate
SMILESCC(C)=CCC[C@H](C)CCOC(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+/t17-/m0/s1
InChIKeyKMXKQELDKDGFRN-UJGDBWEASA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3,7-dimethyloct-6-enyl] (Z)-3-phenylprop-2-enoate
CID 97304810
3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate
CID 91455714
3,7-dimethyloctyl (E)-3-phenylprop-2-enoate
CID 12944529
3,7-dimethyloct-6-enyl (E)-3-(2-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 68597070
3,7-dimethyloct-6-enyl 3-(2-hex-3-enoxycarbonyloxyphenyl)prop-2-enoate
CID 68597604
2-acetyloxyethyl 3-phenylprop-2-enoate
CID 137478335
3,7-dimethyloct-6-enyl N-(1-phenylethyl)carbamate
CID 146442229
[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
CID 174517653
14-methylpentadecyl 3-phenylprop-2-enoate
CID 141090504
[(1Z,4S)-4,8-dimethylnona-1,7-dienyl]benzene
CID 175723807
2-(3,7-dimethyloct-6-enoxy)-1-phenylethanone
CID 121429527

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate (CID 86310523) is [(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate is CC(C)=CCC[C@H](C)CCOC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate?
The InChIKey is KMXKQELDKDGFRN-UJGDBWEASA-N. The full InChI is InChI=1S/C19H26O2/c1-16(2)8-7-9-17(3)14-15-21-19(20)13-12-18-10-5-4-6-11-18/h4-6,8,10-13,17H,7,9,14-15H2,1-3H3/b13-12+/t17-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate?
[(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate has a molecular weight of 286.42 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-6-enyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 86310523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).