(3-methyl-3-propan-2-ylcyclohexyl) formate

C11H20O2 — CID 21280325

IUPAC(3-methyl-3-propan-2-ylcyclohexyl) formate
SMILESCC(C)C1(C)CCCC(OC=O)C1
InChIInChI=1S/C11H20O2/c1-9(2)11(3)6-4-5-10(7-11)13-8-12/h8-10H,4-7H2,1-3H3
InChIKeyYJMZPXRQWNXRDJ-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.76
Rot. Bonds3

About (3-methyl-3-propan-2-ylcyclohexyl) formate

(3-methyl-3-propan-2-ylcyclohexyl) formate (PubChem CID 21280325) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (3-methyl-3-propan-2-ylcyclohexyl) formate.

Molecular Properties

Compound Name(3-methyl-3-propan-2-ylcyclohexyl) formate
PubChem CID21280325
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(3-methyl-3-propan-2-ylcyclohexyl) formate
SMILESCC(C)C1(C)CCCC(OC=O)C1
InChIInChI=1S/C11H20O2/c1-9(2)11(3)6-4-5-10(7-11)13-8-12/h8-10H,4-7H2,1-3H3
InChIKeyYJMZPXRQWNXRDJ-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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 (3-methyl-3-propan-2-ylcyclohexyl) formate?
The IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) formate (CID 21280325) is (3-methyl-3-propan-2-ylcyclohexyl) formate.
What is the SMILES notation for (3-methyl-3-propan-2-ylcyclohexyl) formate?
The canonical SMILES for (3-methyl-3-propan-2-ylcyclohexyl) formate is CC(C)C1(C)CCCC(OC=O)C1.
What is the InChIKey of (3-methyl-3-propan-2-ylcyclohexyl) formate?
The InChIKey is YJMZPXRQWNXRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9(2)11(3)6-4-5-10(7-11)13-8-12/h8-10H,4-7H2,1-3H3.
What are the key properties of (3-methyl-3-propan-2-ylcyclohexyl) formate?
(3-methyl-3-propan-2-ylcyclohexyl) formate has a molecular weight of 184.28 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-propan-2-ylcyclohexyl) formate is sourced from PubChem (CID 21280325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).