1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid

C25H38O6 — CID 155770556

IUPAC1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCCCCc1cc(O)cc(O)c1CCCCCC1(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C25H38O6/c1-24(2,22(28)29)12-8-4-3-6-10-18-16-19(26)17-21(27)20(18)11-7-5-9-13-25(14-15-25)23(30)31/h16-17,26-27H,3-15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyROCPXPOQERMHFC-UHFFFAOYSA-N
MW434.57 g/mol
LogP5.67
Rot. Bonds15

About 1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid

1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 155770556) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is 1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
PubChem CID155770556
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCCCCc1cc(O)cc(O)c1CCCCCC1(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C25H38O6/c1-24(2,22(28)29)12-8-4-3-6-10-18-16-19(26)17-21(27)20(18)11-7-5-9-13-25(14-15-25)23(30)31/h16-17,26-27H,3-15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyROCPXPOQERMHFC-UHFFFAOYSA-N
XLogP5.67
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-(6-carboxy-6-methylheptyl)-3,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771263
1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
CID 155770522
1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771347
1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
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
7-[2-(5,5-dimethylhexyl)-4,6-dihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 157114914
1-[6-[3-(7-carboxy-7-methyloctyl)-2,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155596186
1-[4-[3-(7-carboxy-7-methyloctyl)-2,6-dimethylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155596238
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
1-[4-[2-(5-carboxy-5-methylhexyl)-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770758

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid (CID 155770556) is 1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid is CC(C)(CCCCCCc1cc(O)cc(O)c1CCCCCC1(C(=O)O)CC1)C(=O)O.
What is the InChIKey of 1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The InChIKey is ROCPXPOQERMHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O6/c1-24(2,22(28)29)12-8-4-3-6-10-18-16-19(26)17-21(27)20(18)11-7-5-9-13-25(14-15-25)23(30)31/h16-17,26-27H,3-15H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid has a molecular weight of 434.57 g/mol, XLogP of 5.67, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(7-carboxy-7-methyloctyl)-4,6-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).