(1,3,3-trimethylcyclohexyl)methyl formate

C11H20O2 — CID 57483275

IUPAC(1,3,3-trimethylcyclohexyl)methyl formate
SMILESCC1(C)CCCC(C)(COC=O)C1
InChIInChI=1S/C11H20O2/c1-10(2)5-4-6-11(3,7-10)8-13-9-12/h9H,4-8H2,1-3H3
InChIKeyCJFFAGXCVWYMRB-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.77
Rot. Bonds3

About (1,3,3-trimethylcyclohexyl)methyl formate

(1,3,3-trimethylcyclohexyl)methyl formate (PubChem CID 57483275) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (1,3,3-trimethylcyclohexyl)methyl formate.

Molecular Properties

Compound Name(1,3,3-trimethylcyclohexyl)methyl formate
PubChem CID57483275
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(1,3,3-trimethylcyclohexyl)methyl formate
SMILESCC1(C)CCCC(C)(COC=O)C1
InChIInChI=1S/C11H20O2/c1-10(2)5-4-6-11(3,7-10)8-13-9-12/h9H,4-8H2,1-3H3
InChIKeyCJFFAGXCVWYMRB-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3,3-trimethylcyclohexyl)methyl formate?
The IUPAC name of (1,3,3-trimethylcyclohexyl)methyl formate (CID 57483275) is (1,3,3-trimethylcyclohexyl)methyl formate.
What is the SMILES notation for (1,3,3-trimethylcyclohexyl)methyl formate?
The canonical SMILES for (1,3,3-trimethylcyclohexyl)methyl formate is CC1(C)CCCC(C)(COC=O)C1.
What is the InChIKey of (1,3,3-trimethylcyclohexyl)methyl formate?
The InChIKey is CJFFAGXCVWYMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3,7-10)8-13-9-12/h9H,4-8H2,1-3H3.
What are the key properties of (1,3,3-trimethylcyclohexyl)methyl formate?
(1,3,3-trimethylcyclohexyl)methyl formate has a molecular weight of 184.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,3-trimethylcyclohexyl)methyl formate is sourced from PubChem (CID 57483275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).