(2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate

C14H24O2 — CID 91664368

IUPAC(2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate
SMILESCCCC(=O)OCC1CCC(C)(C)C=C1C
InChIInChI=1S/C14H24O2/c1-5-6-13(15)16-10-12-7-8-14(3,4)9-11(12)2/h9,12H,5-8,10H2,1-4H3
InChIKeyNCOPXUBOTQHFFT-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds4

About (2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate

(2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate (PubChem CID 91664368) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate.

Molecular Properties

Compound Name(2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate
PubChem CID91664368
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate
SMILESCCCC(=O)OCC1CCC(C)(C)C=C1C
InChIInChI=1S/C14H24O2/c1-5-6-13(15)16-10-12-7-8-14(3,4)9-11(12)2/h9,12H,5-8,10H2,1-4H3
InChIKeyNCOPXUBOTQHFFT-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
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-trimethylcyclohex-2-en-1-yl)methyl butanoate?
The IUPAC name of (2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate (CID 91664368) is (2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate.
What is the SMILES notation for (2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate?
The canonical SMILES for (2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate is CCCC(=O)OCC1CCC(C)(C)C=C1C.
What is the InChIKey of (2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate?
The InChIKey is NCOPXUBOTQHFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-6-13(15)16-10-12-7-8-14(3,4)9-11(12)2/h9,12H,5-8,10H2,1-4H3.
What are the key properties of (2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate?
(2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,4-trimethylcyclohex-2-en-1-yl)methyl butanoate is sourced from PubChem (CID 91664368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).