2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid

C16H22O4 — CID 142147533

IUPAC2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid
SMILESCC/C(C)=C/Cc1c(O)c(C(=O)O)c(C)c(C)c1OC
InChIInChI=1S/C16H22O4/c1-6-9(2)7-8-12-14(17)13(16(18)19)10(3)11(4)15(12)20-5/h7,17H,6,8H2,1-5H3,(H,18,19)/b9-7+
InChIKeyFSFDXNAXHUCHLH-VQHVLOKHSA-N
MW278.35 g/mol
LogP3.61
Rot. Bonds5

About 2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid

2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid (PubChem CID 142147533) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid
PubChem CID142147533
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid
SMILESCC/C(C)=C/Cc1c(O)c(C(=O)O)c(C)c(C)c1OC
InChIInChI=1S/C16H22O4/c1-6-9(2)7-8-12-14(17)13(16(18)19)10(3)11(4)15(12)20-5/h7,17H,6,8H2,1-5H3,(H,18,19)/b9-7+
InChIKeyFSFDXNAXHUCHLH-VQHVLOKHSA-N
XLogP3.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3,5-dimethyl-6-[(E)-3-methylpent-2-enyl]benzene-1,4-diol
CID 58954650
3-[(E)-4-dihydroxyphosphanyl-3-methylbut-2-enyl]-4-ethyl-2-hydroxy-5,6-dimethylbenzoic acid
CID 142963598
(E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10756343
(E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10832148
2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 164890062
(E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10851956
(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 10566972
2-methoxy-6-methyl-5-[(E)-3-methylpent-2-enyl]-3-[(2-methylpropan-2-yl)oxy]benzene-1,4-diol
CID 58954675
10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate
CID 59821515
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-3,5-dimethylbenzoic acid
CID 87624137
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid?
The IUPAC name of 2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid (CID 142147533) is 2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid?
The canonical SMILES for 2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid is CC/C(C)=C/Cc1c(O)c(C(=O)O)c(C)c(C)c1OC.
What is the InChIKey of 2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid?
The InChIKey is FSFDXNAXHUCHLH-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H22O4/c1-6-9(2)7-8-12-14(17)13(16(18)19)10(3)11(4)15(12)20-5/h7,17H,6,8H2,1-5H3,(H,18,19)/b9-7+.
What are the key properties of 2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid?
2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid is sourced from PubChem (CID 142147533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).