(1-pentylcyclohexyl) butanoate

C15H28O2 — CID 101311537

IUPAC(1-pentylcyclohexyl) butanoate
SMILESCCCCCC1(OC(=O)CCC)CCCCC1
InChIInChI=1S/C15H28O2/c1-3-5-7-11-15(12-8-6-9-13-15)17-14(16)10-4-2/h3-13H2,1-2H3
InChIKeyRMVKNPPXRQKCAY-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.61
Rot. Bonds7

About (1-pentylcyclohexyl) butanoate

(1-pentylcyclohexyl) butanoate (PubChem CID 101311537) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (1-pentylcyclohexyl) butanoate.

Molecular Properties

Compound Name(1-pentylcyclohexyl) butanoate
PubChem CID101311537
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(1-pentylcyclohexyl) butanoate
SMILESCCCCCC1(OC(=O)CCC)CCCCC1
InChIInChI=1S/C15H28O2/c1-3-5-7-11-15(12-8-6-9-13-15)17-14(16)10-4-2/h3-13H2,1-2H3
InChIKeyRMVKNPPXRQKCAY-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(1-pentylcyclohexyl) butanedioate
CID 174843513
(1-octylcyclopropyl) octanoate
CID 21488075
(1-ethylcyclopentyl) pentanoate
CID 123172403
(1-pentylcyclopentyl) 2,2-dimethylbutanoate
CID 118933720
[2-(1-butylcyclohexyl)oxy-2-oxoethyl] 2,2-difluoroacetate
CID 58225766
4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262482
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
(1-butylcyclopentyl) 2-methylbutanoate
CID 58776787
1-butyl-1-hydroperoxycyclohexane
CID 18362273
(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
CID 56984803
hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate
CID 142756919
2-(1-heptylcyclopentyl)oxyiminoacetic acid
CID 57050934

Frequently Asked Questions

What is the IUPAC name of (1-pentylcyclohexyl) butanoate?
The IUPAC name of (1-pentylcyclohexyl) butanoate (CID 101311537) is (1-pentylcyclohexyl) butanoate.
What is the SMILES notation for (1-pentylcyclohexyl) butanoate?
The canonical SMILES for (1-pentylcyclohexyl) butanoate is CCCCCC1(OC(=O)CCC)CCCCC1.
What is the InChIKey of (1-pentylcyclohexyl) butanoate?
The InChIKey is RMVKNPPXRQKCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-5-7-11-15(12-8-6-9-13-15)17-14(16)10-4-2/h3-13H2,1-2H3.
What are the key properties of (1-pentylcyclohexyl) butanoate?
(1-pentylcyclohexyl) butanoate has a molecular weight of 240.39 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentylcyclohexyl) butanoate is sourced from PubChem (CID 101311537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).