6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid

C16H14O2 — CID 173312991

IUPAC6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid
SMILESO=C(O)C=CC=CC=C1C=c2ccccc2=CC1
InChIInChI=1S/C16H14O2/c17-16(18)9-3-1-2-6-13-10-11-14-7-4-5-8-15(14)12-13/h1-9,11-12H,10H2,(H,17,18)
InChIKeyRPGHCFPDPMSVTJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.77
Rot. Bonds3

About 6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid

6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid (PubChem CID 173312991) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid
PubChem CID173312991
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid
SMILESO=C(O)C=CC=CC=C1C=c2ccccc2=CC1
InChIInChI=1S/C16H14O2/c17-16(18)9-3-1-2-6-13-10-11-14-7-4-5-8-15(14)12-13/h1-9,11-12H,10H2,(H,17,18)
InChIKeyRPGHCFPDPMSVTJ-UHFFFAOYSA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid?
The IUPAC name of 6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid (CID 173312991) is 6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid.
What is the SMILES notation for 6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid?
The canonical SMILES for 6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid is O=C(O)C=CC=CC=C1C=c2ccccc2=CC1.
What is the InChIKey of 6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid?
The InChIKey is RPGHCFPDPMSVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2/c17-16(18)9-3-1-2-6-13-10-11-14-7-4-5-8-15(14)12-13/h1-9,11-12H,10H2,(H,17,18).
What are the key properties of 6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid?
6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3H-naphthalen-2-ylidene)hexa-2,4-dienoic acid is sourced from PubChem (CID 173312991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).