(3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol

C13H16O — CID 139397900

IUPAC(3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol
SMILESC=C/C(=C\c1ccccc1C)C(C)O
InChIInChI=1S/C13H16O/c1-4-12(11(3)14)9-13-8-6-5-7-10(13)2/h4-9,11,14H,1H2,2-3H3/b12-9+
InChIKeyQUSUHOZAQOVUDG-FMIVXFBMSA-N
MW188.27 g/mol
LogP2.95
Rot. Bonds3

About (3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol

(3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol (PubChem CID 139397900) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol.

Molecular Properties

Compound Name(3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol
PubChem CID139397900
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol
SMILESC=C/C(=C\c1ccccc1C)C(C)O
InChIInChI=1S/C13H16O/c1-4-12(11(3)14)9-13-8-6-5-7-10(13)2/h4-9,11,14H,1H2,2-3H3/b12-9+
InChIKeyQUSUHOZAQOVUDG-FMIVXFBMSA-N
XLogP2.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol?
The IUPAC name of (3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol (CID 139397900) is (3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol.
What is the SMILES notation for (3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol?
The canonical SMILES for (3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol is C=C/C(=C\c1ccccc1C)C(C)O.
What is the InChIKey of (3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol?
The InChIKey is QUSUHOZAQOVUDG-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H16O/c1-4-12(11(3)14)9-13-8-6-5-7-10(13)2/h4-9,11,14H,1H2,2-3H3/b12-9+.
What are the key properties of (3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol?
(3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol has a molecular weight of 188.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-methylphenyl)methylidene]pent-4-en-2-ol is sourced from PubChem (CID 139397900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).