(2,4,4-trimethylcyclohexen-1-yl)methyl propanoate

C13H22O2 — CID 91750005

IUPAC(2,4,4-trimethylcyclohexen-1-yl)methyl propanoate
SMILESCCC(=O)OCC1=C(C)CC(C)(C)CC1
InChIInChI=1S/C13H22O2/c1-5-12(14)15-9-11-6-7-13(3,4)8-10(11)2/h5-9H2,1-4H3
InChIKeyFYFSCEZHVSYIGI-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.47
Rot. Bonds3

About (2,4,4-trimethylcyclohexen-1-yl)methyl propanoate

(2,4,4-trimethylcyclohexen-1-yl)methyl propanoate (PubChem CID 91750005) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2,4,4-trimethylcyclohexen-1-yl)methyl propanoate.

Molecular Properties

Compound Name(2,4,4-trimethylcyclohexen-1-yl)methyl propanoate
PubChem CID91750005
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2,4,4-trimethylcyclohexen-1-yl)methyl propanoate
SMILESCCC(=O)OCC1=C(C)CC(C)(C)CC1
InChIInChI=1S/C13H22O2/c1-5-12(14)15-9-11-6-7-13(3,4)8-10(11)2/h5-9H2,1-4H3
InChIKeyFYFSCEZHVSYIGI-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,4-trimethylcyclohexen-1-yl)methyl propanoate?
The IUPAC name of (2,4,4-trimethylcyclohexen-1-yl)methyl propanoate (CID 91750005) is (2,4,4-trimethylcyclohexen-1-yl)methyl propanoate.
What is the SMILES notation for (2,4,4-trimethylcyclohexen-1-yl)methyl propanoate?
The canonical SMILES for (2,4,4-trimethylcyclohexen-1-yl)methyl propanoate is CCC(=O)OCC1=C(C)CC(C)(C)CC1.
What is the InChIKey of (2,4,4-trimethylcyclohexen-1-yl)methyl propanoate?
The InChIKey is FYFSCEZHVSYIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-12(14)15-9-11-6-7-13(3,4)8-10(11)2/h5-9H2,1-4H3.
What are the key properties of (2,4,4-trimethylcyclohexen-1-yl)methyl propanoate?
(2,4,4-trimethylcyclohexen-1-yl)methyl propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,4-trimethylcyclohexen-1-yl)methyl propanoate is sourced from PubChem (CID 91750005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).