ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid

C24H38O4 — CID 142469217

IUPACethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid
SMILESC=C(/C=C\C)CCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O.CC.CC
InChIInChI=1S/C20H26O4.2C2H6/c1-6-7-14(4)9-10-15-12-17(24-5)16(11-8-13(2)3)19(21)18(15)20(22)23;2*1-2/h6-8,12,21H,4,9-11H2,1-3,5H3,(H,22,23);2*1-2H3/b7-6-;;
InChIKeyOXWNQKDFTZPURY-AQTVDGORSA-N
MW390.56 g/mol
LogP6.72
Rot. Bonds8

About ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid

ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid (PubChem CID 142469217) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid.

Molecular Properties

Compound Nameethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid
PubChem CID142469217
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Nameethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid
SMILESC=C(/C=C\C)CCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O.CC.CC
InChIInChI=1S/C20H26O4.2C2H6/c1-6-7-14(4)9-10-15-12-17(24-5)16(11-8-13(2)3)19(21)18(15)20(22)23;2*1-2/h6-8,12,21H,4,9-11H2,1-3,5H3,(H,22,23);2*1-2H3/b7-6-;;
InChIKeyOXWNQKDFTZPURY-AQTVDGORSA-N
XLogP6.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-iodo-3-[(Z)-4-iodoiodanuidyl-3-methylbut-2-enyl]-4-methoxy-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid
CID 163757511
3,6-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxybenzoic acid
CID 71509048
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoate
CID 71627005
6-[2-[3-(4-ethylphenyl)phenyl]-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)benzoic acid
CID 171342319
2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
CID 155520441
3-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid;3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-pentylbenzoic acid;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-pentylphenol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-propylbenzene-1,3-diol
CID 169426528
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 6149251
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
CID 86345146
magnesium 2,4-dihydroxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid
CID 71510865
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1,3-oxazol-2-yl)ethenyl]benzoic acid
CID 86345145
6-[2-(4-chlorophenyl)-2-oxoethyl]-2-hydroxy-4-methoxy-3-(3-methylbut-3-enyl)benzoic acid
CID 141467904
4-methoxy-6-methyl-3-(3-methylbut-2-enyl)-2-phenacylbenzoic acid
CID 144515881

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid?
The IUPAC name of ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid (CID 142469217) is ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid.
What is the SMILES notation for ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid?
The canonical SMILES for ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid is C=C(/C=C\C)CCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O.CC.CC.
What is the InChIKey of ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid?
The InChIKey is OXWNQKDFTZPURY-AQTVDGORSA-N. The full InChI is InChI=1S/C20H26O4.2C2H6/c1-6-7-14(4)9-10-15-12-17(24-5)16(11-8-13(2)3)19(21)18(15)20(22)23;2*1-2/h6-8,12,21H,4,9-11H2,1-3,5H3,(H,22,23);2*1-2H3/b7-6-;;.
What are the key properties of ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid?
ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid has a molecular weight of 390.56 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-3-methylidenehex-4-enyl]benzoic acid is sourced from PubChem (CID 142469217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).