trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid

C15H26O4 — CID 177308451

IUPACtrans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid
SMILESCCC(=O)OCCCCC[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C15H26O4/c1-2-14(16)19-11-7-3-4-8-12-9-5-6-10-13(12)15(17)18/h12-13H,2-11H2,1H3,(H,17,18)/t12-,13+/m0/s1
InChIKeySLMSHONKWNNGJK-QWHCGFSZSA-N
MW270.37 g/mol
LogP3.39
Rot. Bonds8

About trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid (PubChem CID 177308451) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid
PubChem CID177308451
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nametrans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid
SMILESCCC(=O)OCCCCC[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C15H26O4/c1-2-14(16)19-11-7-3-4-8-12-9-5-6-10-13(12)15(17)18/h12-13H,2-11H2,1H3,(H,17,18)/t12-,13+/m0/s1
InChIKeySLMSHONKWNNGJK-QWHCGFSZSA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-propanoyloxybutanoyl)cyclohexane-1-carboxylic acid
CID 153288412
14-propanoyloxytetradecyl propanoate
CID 100931915
2-[3-(2-methoxyethoxy)propyl]cyclopentane-1-carboxylic acid
CID 103415800
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-hept-6-enylcyclohexane-1-carboxylic acid
CID 107010655
2-hept-6-enylcycloheptane-1-carboxylic acid
CID 107010657
cyclopropanecarboxylic acid;propyl propanoate
CID 162163858
2-(3-ethoxypropyl)cyclobutane-1-carboxylic acid
CID 81009121
4-(oxan-4-yl)butyl propanoate
CID 142409107
2-(2-prop-2-enoyloxyethyl)cyclohexane-1-carboxylic acid
CID 59129651
octyl propanoate;propanoic acid
CID 87090257
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid (CID 177308451) is trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid is CCC(=O)OCCCCC[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid?
The InChIKey is SLMSHONKWNNGJK-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H26O4/c1-2-14(16)19-11-7-3-4-8-12-9-5-6-10-13(12)15(17)18/h12-13H,2-11H2,1H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid has a molecular weight of 270.37 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(5-propanoyloxypentyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 177308451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).