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

C24H38O5 — CID 159795364

IUPAC1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)CCCCCc1c(O)cc(O)c(O)c1CCCCCC1(C(=O)O)CC1
InChIInChI=1S/C24H38O5/c1-23(2,3)12-8-4-6-10-17-18(21(27)20(26)16-19(17)25)11-7-5-9-13-24(14-15-24)22(28)29/h16,25-27H,4-15H2,1-3H3,(H,28,29)
InChIKeyBBGFTNKQMFFTFZ-UHFFFAOYSA-N
MW406.56 g/mol
LogP5.92
Rot. Bonds12

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

1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 159795364) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
PubChem CID159795364
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)CCCCCc1c(O)cc(O)c(O)c1CCCCCC1(C(=O)O)CC1
InChIInChI=1S/C24H38O5/c1-23(2,3)12-8-4-6-10-17-18(21(27)20(26)16-19(17)25)11-7-5-9-13-24(14-15-24)22(28)29/h16,25-27H,4-15H2,1-3H3,(H,28,29)
InChIKeyBBGFTNKQMFFTFZ-UHFFFAOYSA-N
XLogP5.92
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,4,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[5-[2-(5,5-dimethylhexyl)-3,5,6-trimethylphenyl]pentyl]cyclopropane-1-carboxylic acid;1-[6-[2-(7,7-dimethyloctyl)-6-hydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 160920465
1-[3-[2-(4-carboxy-4-methylpentyl)-3,5,6-trihydroxyphenyl]propyl]cyclopropane-1-carboxylic acid
CID 155770956
6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol
CID 170103912
7-[2-(7,7-dimethyloctyl)-3,5,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 159187056
1-[5-[6-(5-carboxy-5-methylhexyl)-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771347
1-[6-[2-(7-carboxy-7-methyloctyl)-3,6-dihydroxyphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771292
1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 157385274
1-[5-[6-[4-(1-carboxycyclopropyl)butyl]-2,3,4-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155771187
1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 159987260
7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770784
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid (CID 159795364) is 1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid is CC(C)(C)CCCCCc1c(O)cc(O)c(O)c1CCCCCC1(C(=O)O)CC1.
What is the InChIKey of 1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The InChIKey is BBGFTNKQMFFTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-23(2,3)12-8-4-6-10-17-18(21(27)20(26)16-19(17)25)11-7-5-9-13-24(14-15-24)22(28)29/h16,25-27H,4-15H2,1-3H3,(H,28,29).
What are the key properties of 1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid has a molecular weight of 406.56 g/mol, XLogP of 5.92, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159795364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).