ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate

C12H22O3 — CID 129125852

IUPACethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OCC)CCC(C)CC1
InChIInChI=1S/C12H22O3/c1-4-14-11(13)12(15-5-2)8-6-10(3)7-9-12/h10H,4-9H2,1-3H3
InChIKeyBQCWWPSAHJMLJI-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds4

About ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate

ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate (PubChem CID 129125852) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate
PubChem CID129125852
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OCC)CCC(C)CC1
InChIInChI=1S/C12H22O3/c1-4-14-11(13)12(15-5-2)8-6-10(3)7-9-12/h10H,4-9H2,1-3H3
InChIKeyBQCWWPSAHJMLJI-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-ethoxy-4-methylcyclohexyl)-(4-methylcyclohexyl)methanone
CID 116749474
1-(1-ethoxy-4-methylcyclohexyl)-3-methylbutan-1-one
CID 116749440
cyclobutyl-(1-ethoxy-4-methylcyclohexyl)methanone
CID 116749325
(1-ethoxy-4-methylcyclohexyl)-(4-ethylphenyl)methanone
CID 116749465
ethyl 1-ethoxy-4-oxocyclohexane-1-carboxylate
CID 129073639
3-cyclopropyl-1-(1-ethoxy-4-methylcyclohexyl)propan-1-one
CID 116749443
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
1-ethoxy-N',4-dimethylcyclohexane-1-carboximidamide
CID 116779952
1-ethoxy-4-methylcyclohexane-1-carboximidamide
CID 116740221
ethyl 1,4-dimethylcyclohexane-1-carboxylate;ethyl 4-hydroxy-1-methylcyclohexane-1-carboxylate
CID 159386259
1-(1-ethoxy-4-methylcyclohexyl)-4-methoxybutan-1-one
CID 114854425
1-(1-ethoxy-4-methylcyclohexyl)-3-methylhexan-1-one
CID 116749467

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate (CID 129125852) is ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate is CCOC(=O)C1(OCC)CCC(C)CC1.
What is the InChIKey of ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate?
The InChIKey is BQCWWPSAHJMLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-14-11(13)12(15-5-2)8-6-10(3)7-9-12/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate?
ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate has a molecular weight of 214.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethoxy-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 129125852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).