(4-pentylcyclohexyl) formate

C12H22O2 — CID 57022006

IUPAC(4-pentylcyclohexyl) formate
SMILESCCCCCC1CCC(OC=O)CC1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-11-6-8-12(9-7-11)14-10-13/h10-12H,2-9H2,1H3
InChIKeyQCDOEEDVHBOFMG-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.30
Rot. Bonds6

About (4-pentylcyclohexyl) formate

(4-pentylcyclohexyl) formate (PubChem CID 57022006) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (4-pentylcyclohexyl) formate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) formate
PubChem CID57022006
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(4-pentylcyclohexyl) formate
SMILESCCCCCC1CCC(OC=O)CC1
InChIInChI=1S/C12H22O2/c1-2-3-4-5-11-6-8-12(9-7-11)14-10-13/h10-12H,2-9H2,1H3
InChIKeyQCDOEEDVHBOFMG-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butylcyclohexyl)cyclohexyl] formate
CID 87629999
tert-butyl formate;hexylcyclopropane
CID 174391270
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
(4-ethylcyclohexyl) formate
CID 57083456
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
1-fluoro-4-heptylcyclohexane
CID 71196298
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl) formate?
The IUPAC name of (4-pentylcyclohexyl) formate (CID 57022006) is (4-pentylcyclohexyl) formate.
What is the SMILES notation for (4-pentylcyclohexyl) formate?
The canonical SMILES for (4-pentylcyclohexyl) formate is CCCCCC1CCC(OC=O)CC1.
What is the InChIKey of (4-pentylcyclohexyl) formate?
The InChIKey is QCDOEEDVHBOFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-5-11-6-8-12(9-7-11)14-10-13/h10-12H,2-9H2,1H3.
What are the key properties of (4-pentylcyclohexyl) formate?
(4-pentylcyclohexyl) formate has a molecular weight of 198.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) formate is sourced from PubChem (CID 57022006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).