1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid

C23H34O7 — CID 155771347

IUPAC1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCCc1cc(O)c(O)c(O)c1CCCCCC1(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C23H34O7/c1-22(2,20(27)28)10-7-5-8-15-14-17(24)19(26)18(25)16(15)9-4-3-6-11-23(12-13-23)21(29)30/h14,24-26H,3-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVVQBMMJZOKHHTG-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.59
Rot. Bonds13

About 1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid

1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 155771347) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
PubChem CID155771347
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCCc1cc(O)c(O)c(O)c1CCCCCC1(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C23H34O7/c1-22(2,20(27)28)10-7-5-8-15-14-17(24)19(26)18(25)16(15)9-4-3-6-11-23(12-13-23)21(29)30/h14,24-26H,3-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyVVQBMMJZOKHHTG-UHFFFAOYSA-N
XLogP4.59
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic 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

1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
1-[5-[6-[4-(1-carboxycyclopropyl)butyl]-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771187
1-[5-[2-(6-carboxy-6-methylheptyl)-3,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771263
1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770556
1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596186
1-[6-[2-(7-carboxy-7-methyloctyl)-4,5-dimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770622
1-[6-[2-(7-carboxy-7-methyloctyl)-3,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771292
1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596238
1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
CID 155770522
1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
CID 155770956
1-[4-[3-(6-carboxy-6-methylheptyl)-2-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596542
1-[4-[5-[2-[2-[4-(1-carboxycyclopropyl)butyl]-6-(6-carboxy-6-methylheptyl)-3,4-dimethylphenyl]ethyl]-3-(6-carboxy-6-methylheptyl)-2,4-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 164595049

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid (CID 155771347) is 1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid is CC(C)(CCCCc1cc(O)c(O)c(O)c1CCCCCC1(C(=O)O)CC1)C(=O)O.
What is the InChIKey of 1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The InChIKey is VVQBMMJZOKHHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O7/c1-22(2,20(27)28)10-7-5-8-15-14-17(24)19(26)18(25)16(15)9-4-3-6-11-23(12-13-23)21(29)30/h14,24-26H,3-13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid has a molecular weight of 422.52 g/mol, XLogP of 4.59, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155771347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).