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

C20H28O7 — CID 155770956

IUPAC1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCc1c(O)cc(O)c(O)c1CCCC1(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C20H28O7/c1-19(2,17(24)25)7-3-5-12-13(16(23)15(22)11-14(12)21)6-4-8-20(9-10-20)18(26)27/h11,21-23H,3-10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOOEWNFXWXWPDMA-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.42
Rot. Bonds10

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

1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid (PubChem CID 155770956) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
PubChem CID155770956
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(CCCc1c(O)cc(O)c(O)c1CCCC1(C(=O)O)CC1)C(=O)O
InChIInChI=1S/C20H28O7/c1-19(2,17(24)25)7-3-5-12-13(16(23)15(22)11-14(12)21)6-4-8-20(9-10-20)18(26)27/h11,21-23H,3-10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyOOEWNFXWXWPDMA-UHFFFAOYSA-N
XLogP3.42
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-(4-carboxy-4-methylpentyl)-4,6-dihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
CID 155770522
1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 159795364
5-[2-(4,4-dimethylpentyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylpentanoic acid
CID 158913397
7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770784
1-[6-[2-(7-carboxy-7-methyloctyl)-3,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771292
1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771347
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
7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 159187056
1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid (CID 155770956) is 1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid is CC(C)(CCCc1c(O)cc(O)c(O)c1CCCC1(C(=O)O)CC1)C(=O)O.
What is the InChIKey of 1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid?
The InChIKey is OOEWNFXWXWPDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/c1-19(2,17(24)25)7-3-5-12-13(16(23)15(22)11-14(12)21)6-4-8-20(9-10-20)18(26)27/h11,21-23H,3-10H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid?
1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 3.42, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155770956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).