1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid

C13H24O3 — CID 79428368

IUPAC1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(CCCO)(C(=O)O)CC1
InChIInChI=1S/C13H24O3/c1-2-4-11-5-8-13(9-6-11,12(15)16)7-3-10-14/h11,14H,2-10H2,1H3,(H,15,16)
InChIKeyOPVWOZOOJHPQAT-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.82
Rot. Bonds6

About 1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid

1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid (PubChem CID 79428368) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid
PubChem CID79428368
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(CCCO)(C(=O)O)CC1
InChIInChI=1S/C13H24O3/c1-2-4-11-5-8-13(9-6-11,12(15)16)7-3-10-14/h11,14H,2-10H2,1H3,(H,15,16)
InChIKeyOPVWOZOOJHPQAT-UHFFFAOYSA-N
XLogP2.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid
CID 113327536
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
1-(2-propan-2-yloxyethyl)-4-propylcyclohexane-1-carboxylic acid
CID 65424129
4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid
CID 113374220
4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79425349
4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid
CID 79425693
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
CID 107007922
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79428551
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-pentyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425689
1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65424126

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid (CID 79428368) is 1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(CCCO)(C(=O)O)CC1.
What is the InChIKey of 1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is OPVWOZOOJHPQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-2-4-11-5-8-13(9-6-11,12(15)16)7-3-10-14/h11,14H,2-10H2,1H3,(H,15,16).
What are the key properties of 1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid?
1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 228.33 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79428368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).