2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid

C16H18O3 — CID 143170649

IUPAC2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid
SMILESC=C(C)/C=C\C(=C/C)c1ccc(CO)c(C(=O)O)c1
InChIInChI=1S/C16H18O3/c1-4-12(6-5-11(2)3)13-7-8-14(10-17)15(9-13)16(18)19/h4-9,17H,2,10H2,1,3H3,(H,18,19)/b6-5-,12-4+
InChIKeyBRQBIDWJUSOXAQ-JWUPWDRQSA-N
MW258.32 g/mol
LogP3.41
Rot. Bonds5

About 2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid

2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid (PubChem CID 143170649) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid
PubChem CID143170649
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid
SMILESC=C(C)/C=C\C(=C/C)c1ccc(CO)c(C(=O)O)c1
InChIInChI=1S/C16H18O3/c1-4-12(6-5-11(2)3)13-7-8-14(10-17)15(9-13)16(18)19/h4-9,17H,2,10H2,1,3H3,(H,18,19)/b6-5-,12-4+
InChIKeyBRQBIDWJUSOXAQ-JWUPWDRQSA-N
XLogP3.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]-4-[(E)-pent-2-en-2-yl]benzene
CID 143740427
5-[(4-carboxyphenyl)diazenyl]-2-(hydroxymethyl)benzoic acid
CID 22084310
ethane;2-(hydroxymethyl)-5-(4-methylphenyl)benzoic acid
CID 143170449
5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
CID 123783909
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
2-(hydroxymethyl)-4-(4,4,4-trifluorobut-2-en-2-yl)benzoic acid
CID 170166561
N-[4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]phenyl]-4-phenylaniline
CID 156827248
2-fluoro-5-pent-2-en-2-ylbenzoic acid
CID 123714934
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
3-acetamido-4-(hydroxymethyl)benzoic acid
CID 167726938
ethane;1-[5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 177033833
5-(hydroxymethyl)-2,4-dimethylbenzoic acid
CID 89037743

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid?
The IUPAC name of 2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid (CID 143170649) is 2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid?
The canonical SMILES for 2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid is C=C(C)/C=C\C(=C/C)c1ccc(CO)c(C(=O)O)c1.
What is the InChIKey of 2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid?
The InChIKey is BRQBIDWJUSOXAQ-JWUPWDRQSA-N. The full InChI is InChI=1S/C16H18O3/c1-4-12(6-5-11(2)3)13-7-8-14(10-17)15(9-13)16(18)19/h4-9,17H,2,10H2,1,3H3,(H,18,19)/b6-5-,12-4+.
What are the key properties of 2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid?
2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzoic acid is sourced from PubChem (CID 143170649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).