(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'}

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Related Compounds

(E)-4-(6-methylnaphthalen-2-yl)-4-oxobut-2-enoic acid
CID 6443879
5-(4-methoxyphenyl)hexa-2,4-dienoic acid
CID 54069539
(2E,4E)-5-(2-methyl-3H-benzimidazol-5-yl)hexa-2,4-dienoic acid
CID 116822570
(E)-3-(6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 116866093
5-bromo-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 173117046
2-(6-methylnaphthalen-2-yl)-2-oxoacetaldehyde
CID 15032601
(2E,4E)-5-(4-ethoxy-3-fluorophenyl)hexa-2,4-dienoic acid
CID 116822535
ethyl (2E,4E,6Z)-7-(3,7-dimethylnaphthalen-2-yl)-3-methylocta-2,4,6-trienoate
CID 88630108
ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate
CID 88629687
(4E,6Z)-7-(4-methoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 173292935
mercury(2+);bis(6-methylnaphthalene-2-carboxylate)
CID 22604897
2-methyl-1-(6-methylnaphthalen-2-yl)propan-1-one
CID 13199366

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).