(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate

C14H24O2 — CID 22085813

IUPAC(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)C=CCCC1
InChIInChI=1S/C14H24O2/c1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14/h8,10H,5-7,9,11H2,1-4H3
InChIKeyHQHFTCSSPIVJNS-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.85
Rot. Bonds4

About (1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate

(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate (PubChem CID 22085813) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
PubChem CID22085813
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)C=CCCC1
InChIInChI=1S/C14H24O2/c1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14/h8,10H,5-7,9,11H2,1-4H3
InChIKeyHQHFTCSSPIVJNS-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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 (1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate (CID 22085813) is (1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate is CCC1(OC(=O)C(C)(C)CC)C=CCCC1.
What is the InChIKey of (1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate?
The InChIKey is HQHFTCSSPIVJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14/h8,10H,5-7,9,11H2,1-4H3.
What are the key properties of (1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate?
(1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate has a molecular weight of 224.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 22085813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).