2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid

C14H16O4 — CID 166624714

IUPAC2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid
SMILESCCC/C=C/C=C\c1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C14H16O4/c1-2-3-4-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18/h4-9,15-16H,2-3H2,1H3,(H,17,18)/b5-4+,7-6-
InChIKeyDKWXMRWVMLGZCC-DEQVHDEQSA-N
MW248.28 g/mol
LogP3.17
Rot. Bonds5

About 2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid

2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid (PubChem CID 166624714) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid
PubChem CID166624714
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid
SMILESCCC/C=C/C=C\c1cc(O)cc(O)c1C(=O)O
InChIInChI=1S/C14H16O4/c1-2-3-4-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18/h4-9,15-16H,2-3H2,1H3,(H,17,18)/b5-4+,7-6-
InChIKeyDKWXMRWVMLGZCC-DEQVHDEQSA-N
XLogP3.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
CID 10061771
2-[(E,6R,10S)-6,10-dihydroxyundec-1-enyl]-4,6-dihydroxybenzoic acid
CID 146018246
2,4-dihydroxy-6-[(E)-pentadec-8-enyl]benzoic acid
CID 22665100
2-(carboxymethyl)-4,6-dihydroxybenzoic acid
CID 24972403
2-octa-1,3-dienylphenol
CID 54092888
methyl 2-[(1E,7E)-7-fluoro-4,5-dihydroxy-6-(oxomethylidene)undeca-1,7-dienyl]-4,6-dihydroxybenzoate
CID 143015383
(3Z,5Z)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-methylidenenona-3,5-dienamide
CID 137127643
3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one
CID 162814302
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 25189638
(3E)-nona-3,5-dien-2-one
CID 131243861
deca-2,4,6-trienoic acid;toluene
CID 86643557
2,3-dihydroxy-6-nona-1,3-dienylbenzaldehyde
CID 162816221

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid?
The IUPAC name of 2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid (CID 166624714) is 2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid.
What is the SMILES notation for 2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid?
The canonical SMILES for 2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid is CCC/C=C/C=C\c1cc(O)cc(O)c1C(=O)O.
What is the InChIKey of 2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid?
The InChIKey is DKWXMRWVMLGZCC-DEQVHDEQSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-4-5-6-7-10-8-11(15)9-12(16)13(10)14(17)18/h4-9,15-16H,2-3H2,1H3,(H,17,18)/b5-4+,7-6-.
What are the key properties of 2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid?
2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid has a molecular weight of 248.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3E)-hepta-1,3-dienyl]-4,6-dihydroxybenzoic acid is sourced from PubChem (CID 166624714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).