(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid

C17H16O2 — CID 116822604

IUPAC(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C17H16O2/c1-12-6-7-16-11-14(8-9-15(16)10-12)13(2)4-3-5-17(18)19/h3-11H,1-2H3,(H,18,19)/b5-3+,13-4+
InChIKeyWOARGTFGVXSUNY-RQPIMZLSSA-N
MW252.31 g/mol
LogP4.19
Rot. Bonds3

About (2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid

(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid (PubChem CID 116822604) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid
PubChem CID116822604
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid
SMILESC/C(=C\C=C\C(=O)O)c1ccc2cc(C)ccc2c1
InChIInChI=1S/C17H16O2/c1-12-6-7-16-11-14(8-9-15(16)10-12)13(2)4-3-5-17(18)19/h3-11H,1-2H3,(H,18,19)/b5-3+,13-4+
InChIKeyWOARGTFGVXSUNY-RQPIMZLSSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid (CID 116822604) is (2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid is C/C(=C\C=C\C(=O)O)c1ccc2cc(C)ccc2c1.
What is the InChIKey of (2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid?
The InChIKey is WOARGTFGVXSUNY-RQPIMZLSSA-N. The full InChI is InChI=1S/C17H16O2/c1-12-6-7-16-11-14(8-9-15(16)10-12)13(2)4-3-5-17(18)19/h3-11H,1-2H3,(H,18,19)/b5-3+,13-4+.
What are the key properties of (2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid?
(2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid has a molecular weight of 252.31 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(6-methylnaphthalen-2-yl)hexa-2,4-dienoic acid is sourced from PubChem (CID 116822604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).