(1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol

C13H16O — CID 11469530

IUPAC(1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol
SMILESC=C[C@@H](C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h3-11,13-14H,1H2,2H3/b10-9+/t11-,13-/m1/s1
InChIKeyBMMIGKFGBQCORF-SEDDIGHHSA-N
MW188.27 g/mol
LogP2.88
Rot. Bonds4

About (1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol

(1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol (PubChem CID 11469530) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol.

Molecular Properties

Compound Name(1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol
PubChem CID11469530
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol
SMILESC=C[C@@H](C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C13H16O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h3-11,13-14H,1H2,2H3/b10-9+/t11-,13-/m1/s1
InChIKeyBMMIGKFGBQCORF-SEDDIGHHSA-N
XLogP2.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol?
The IUPAC name of (1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol (CID 11469530) is (1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol.
What is the SMILES notation for (1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol?
The canonical SMILES for (1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol is C=C[C@@H](C)[C@H](O)/C=C/c1ccccc1.
What is the InChIKey of (1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol?
The InChIKey is BMMIGKFGBQCORF-SEDDIGHHSA-N. The full InChI is InChI=1S/C13H16O/c1-3-11(2)13(14)10-9-12-7-5-4-6-8-12/h3-11,13-14H,1H2,2H3/b10-9+/t11-,13-/m1/s1.
What are the key properties of (1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol?
(1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol has a molecular weight of 188.27 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,4R)-4-methyl-1-phenylhexa-1,5-dien-3-ol is sourced from PubChem (CID 11469530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).