4-pentylcyclohexane-1-carboxylate

C12H21O2- — CID 6993970

IUPAC4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)[O-])CC1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/p-1
InChIKeyRVLAXPQGTRTHEV-UHFFFAOYSA-M
MW197.30 g/mol
LogP2.12
Rot. Bonds5

About 4-pentylcyclohexane-1-carboxylate

4-pentylcyclohexane-1-carboxylate (PubChem CID 6993970) has the molecular formula C12H21O2- and a molecular weight of 197.30 g/mol. Its IUPAC name is 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-pentylcyclohexane-1-carboxylate
PubChem CID6993970
Molecular FormulaC12H21O2-
Molecular Weight197.30 g/mol
Exact Mass197.15
IUPAC Name4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)[O-])CC1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/p-1
InChIKeyRVLAXPQGTRTHEV-UHFFFAOYSA-M
XLogP2.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.12
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

sodium 4-pentylcyclohexane-1-carboxylate
CID 156501187
1-(4-pentylcyclohexyl)ethanone
CID 13278013
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
hexane;pentylcyclopropane
CID 159592467
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-cyclopropyltritriacontan-16-one
CID 175774225
azane;hexylcyclopropane
CID 135322230
1-(4-propylcyclohexyl)decan-1-one
CID 65424252
hydrogen sulfite;octylcyclobutane
CID 146190362

Frequently Asked Questions

What is the IUPAC name of 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of 4-pentylcyclohexane-1-carboxylate (CID 6993970) is 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)[O-])CC1.
What is the InChIKey of 4-pentylcyclohexane-1-carboxylate?
The InChIKey is RVLAXPQGTRTHEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/p-1.
What are the key properties of 4-pentylcyclohexane-1-carboxylate?
4-pentylcyclohexane-1-carboxylate has a molecular weight of 197.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 6993970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).