1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid

C23H36O3 — CID 157385274

IUPAC1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)CCCCc1cc(O)ccc1CCCCCC1(C(=O)O)CC1
InChIInChI=1S/C23H36O3/c1-22(2,3)13-8-6-10-19-17-20(24)12-11-18(19)9-5-4-7-14-23(15-16-23)21(25)26/h11-12,17,24H,4-10,13-16H2,1-3H3,(H,25,26)
InChIKeyGNAUXZTZJSONHN-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.12
Rot. Bonds11

About 1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid

1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid (PubChem CID 157385274) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
PubChem CID157385274
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)CCCCc1cc(O)ccc1CCCCCC1(C(=O)O)CC1
InChIInChI=1S/C23H36O3/c1-22(2,3)13-8-6-10-19-17-20(24)12-11-18(19)9-5-4-7-14-23(15-16-23)21(25)26/h11-12,17,24H,4-10,13-16H2,1-3H3,(H,25,26)
InChIKeyGNAUXZTZJSONHN-UHFFFAOYSA-N
XLogP6.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770580
4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol
CID 170103963
3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol
CID 170103904
1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
CID 157481665
1-[5-[6-(7,7-dimethyloctyl)-2,3-dimethylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 159987260
1-[5-[2-[4-(1-carboxycyclopropyl)butyl]-5-methylphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770756
1-[6-[2-[5-(1-carboxycyclopropyl)pentyl]-5-methylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155770706
1-[5-[2-(5-carboxy-5-methylhexyl)-4,5-dihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 155770449
1-[4-[2-(5-carboxy-5-methylhexyl)-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770758
1-[4-[2-[4-(1-carboxycyclopropyl)butyl]-4-methylphenyl]butyl]cyclopropane-1-carboxylic acid
CID 155770841
1-[5-[2-(6,6-dimethylheptyl)-3,5,6-trihydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid
CID 159795364
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-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid (CID 157385274) is 1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid is CC(C)(C)CCCCc1cc(O)ccc1CCCCCC1(C(=O)O)CC1.
What is the InChIKey of 1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
The InChIKey is GNAUXZTZJSONHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-22(2,3)13-8-6-10-19-17-20(24)12-11-18(19)9-5-4-7-14-23(15-16-23)21(25)26/h11-12,17,24H,4-10,13-16H2,1-3H3,(H,25,26).
What are the key properties of 1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid?
1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid has a molecular weight of 360.54 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5,5-dimethylhexyl)-4-hydroxyphenyl]pentyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157385274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).