[4-(2-methylbutyl)cyclohexyl] formate

C12H22O2 — CID 118946894

IUPAC[4-(2-methylbutyl)cyclohexyl] formate
SMILESCCC(C)CC1CCC(OC=O)CC1
InChIInChI=1S/C12H22O2/c1-3-10(2)8-11-4-6-12(7-5-11)14-9-13/h9-12H,3-8H2,1-2H3
InChIKeyLLWOPQDXZLYNAD-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.15
Rot. Bonds5

About [4-(2-methylbutyl)cyclohexyl] formate

[4-(2-methylbutyl)cyclohexyl] formate (PubChem CID 118946894) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is [4-(2-methylbutyl)cyclohexyl] formate.

Molecular Properties

Compound Name[4-(2-methylbutyl)cyclohexyl] formate
PubChem CID118946894
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name[4-(2-methylbutyl)cyclohexyl] formate
SMILESCCC(C)CC1CCC(OC=O)CC1
InChIInChI=1S/C12H22O2/c1-3-10(2)8-11-4-6-12(7-5-11)14-9-13/h9-12H,3-8H2,1-2H3
InChIKeyLLWOPQDXZLYNAD-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylcyclohexyl) formate
CID 57083456
ethane;[(2S)-2-methylbutyl]cyclopropane;molecular hydrogen
CID 145112018
(4-pentylcyclohexyl) formate
CID 57022006
ethane;1-ethyl-4-(2-methylbutyl)cyclohexane;propane
CID 144507767
[4-(2-methylbutyl)cyclohexyl]methanamine
CID 130208059
[4-(4-butylcyclohexyl)cyclohexyl] formate
CID 87629999
azane;2-methylbutylcyclohexane
CID 143986613
(3-ethoxycyclopentyl) formate
CID 87823769
[4-(2-methylbutyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 6422642
(4-chlorocyclohexyl) formate
CID 21249018
(2-chloro-3-methylpentyl)cyclopropane
CID 130480709
2-methyltridecylcyclopropane
CID 123424034

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutyl)cyclohexyl] formate?
The IUPAC name of [4-(2-methylbutyl)cyclohexyl] formate (CID 118946894) is [4-(2-methylbutyl)cyclohexyl] formate.
What is the SMILES notation for [4-(2-methylbutyl)cyclohexyl] formate?
The canonical SMILES for [4-(2-methylbutyl)cyclohexyl] formate is CCC(C)CC1CCC(OC=O)CC1.
What is the InChIKey of [4-(2-methylbutyl)cyclohexyl] formate?
The InChIKey is LLWOPQDXZLYNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-10(2)8-11-4-6-12(7-5-11)14-9-13/h9-12H,3-8H2,1-2H3.
What are the key properties of [4-(2-methylbutyl)cyclohexyl] formate?
[4-(2-methylbutyl)cyclohexyl] formate has a molecular weight of 198.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutyl)cyclohexyl] formate is sourced from PubChem (CID 118946894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).