(1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol

C16H20O — CID 102250651

IUPAC(1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol
SMILESC=C[C@@H](C=C(C)C)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C16H20O/c1-4-15(12-13(2)3)16(17)11-10-14-8-6-5-7-9-14/h4-12,15-17H,1H2,2-3H3/b11-10+/t15-,16-/m0/s1
InChIKeyBQNVDDHRFHZBNI-ISEXYEMMSA-N
MW228.33 g/mol
LogP3.83
Rot. Bonds5

About (1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol

(1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol (PubChem CID 102250651) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is (1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol.

Molecular Properties

Compound Name(1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol
PubChem CID102250651
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name(1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol
SMILESC=C[C@@H](C=C(C)C)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C16H20O/c1-4-15(12-13(2)3)16(17)11-10-14-8-6-5-7-9-14/h4-12,15-17H,1H2,2-3H3/b11-10+/t15-,16-/m0/s1
InChIKeyBQNVDDHRFHZBNI-ISEXYEMMSA-N
XLogP3.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol 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-ethenyl-4-phenylbut-3-enoic acid
CID 54369219
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
3-phenylprop-2-ene-1,1-diol
CID 54432533
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087
(1E,6E)-4-ethenyl-1-phenylnona-1,6,8-trien-3-ol
CID 88694915
(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol
CID 129409004
(E,2R)-2-ethenyl-4-phenylbut-3-en-1-ol
CID 134955286
2,4-dimethyl-6-phenylhexa-2,5-dienoic acid
CID 69226744
2-methylidene-3-(2-phenylethenyl)hepta-4,6-dienoic acid
CID 87421077
(E,3R,4S)-5,5-dimethoxy-4-methyl-1-phenylpent-1-en-3-ol
CID 102022397
chloroethene;2-ethenyl-4-phenylbut-3-enoic acid
CID 88778959
(1E,3R,4R)-4-methyl-1-phenyl-5-phenylsulfanylhexa-1,5-dien-3-ol
CID 101265605

Frequently Asked Questions

What is the IUPAC name of (1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol?
The IUPAC name of (1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol (CID 102250651) is (1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol.
What is the SMILES notation for (1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol?
The canonical SMILES for (1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol is C=C[C@@H](C=C(C)C)[C@@H](O)/C=C/c1ccccc1.
What is the InChIKey of (1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol?
The InChIKey is BQNVDDHRFHZBNI-ISEXYEMMSA-N. The full InChI is InChI=1S/C16H20O/c1-4-15(12-13(2)3)16(17)11-10-14-8-6-5-7-9-14/h4-12,15-17H,1H2,2-3H3/b11-10+/t15-,16-/m0/s1.
What are the key properties of (1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol?
(1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol has a molecular weight of 228.33 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,4S)-4-ethenyl-6-methyl-1-phenylhepta-1,5-dien-3-ol is sourced from PubChem (CID 102250651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).