ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate

C11H18O2 — CID 14066616

IUPACethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(C)=C(C)C1
InChIInChI=1S/C11H18O2/c1-4-13-11(12)10-6-5-8(2)9(3)7-10/h10H,4-7H2,1-3H3
InChIKeyCJSOUBAJNQWXQT-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds2

About ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate

ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 14066616) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID14066616
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(C)=C(C)C1
InChIInChI=1S/C11H18O2/c1-4-13-11(12)10-6-5-8(2)9(3)7-10/h10H,4-7H2,1-3H3
InChIKeyCJSOUBAJNQWXQT-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl valerate
CID 61416
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 93847
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 166500
3,7-Dimethyl-6-octenyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-Dimethyloct-6-en-1-yl tetradecanoate
CID 85793156
2-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 20236378
Citronellyl octanoate
CID 527286
3,7-Dimethyloct-6-en-1-yl palmitate
CID 54526177

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate (CID 14066616) is ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC(C)=C(C)C1.
What is the InChIKey of ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is CJSOUBAJNQWXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-13-11(12)10-6-5-8(2)9(3)7-10/h10H,4-7H2,1-3H3.
What are the key properties of ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate?
ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 14066616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).