ethyl 3-(2-methylcyclohexyl)propanoate

C12H22O2 — CID 544128

IUPACethyl 3-(2-methylcyclohexyl)propanoate
SMILESCCOC(=O)CCC1CCCCC1C
InChIInChI=1S/C12H22O2/c1-3-14-12(13)9-8-11-7-5-4-6-10(11)2/h10-11H,3-9H2,1-2H3
InChIKeyVVLMNRPRVCHLLH-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.16
Rot. Bonds4

About ethyl 3-(2-methylcyclohexyl)propanoate

ethyl 3-(2-methylcyclohexyl)propanoate (PubChem CID 544128) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 3-(2-methylcyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-methylcyclohexyl)propanoate
PubChem CID544128
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nameethyl 3-(2-methylcyclohexyl)propanoate
SMILESCCOC(=O)CCC1CCCCC1C
InChIInChI=1S/C12H22O2/c1-3-14-12(13)9-8-11-7-5-4-6-10(11)2/h10-11H,3-9H2,1-2H3
InChIKeyVVLMNRPRVCHLLH-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl cyclohexanoate
CID 18686
Methyl cyclohexanecarboxylate
CID 20748
3-Methylbutyl octanoate
CID 16255
Isoamyl decanoate
CID 75320
Ethyl cyclohexane propionate
CID 61466
Dimethyl 1,4-cyclohexanedicarboxylate
CID 7198
Ethyl cyclohexylacetate
CID 21595
Diisononyl hexahydrophthalate
CID 11524680
2-Methylbutyl octanoate
CID 530406
2-Methylbutyl decanoate
CID 3017826
2-Ethylhexyl stearate
CID 13132266
Isoamyl nonanoate
CID 522676

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylcyclohexyl)propanoate?
The IUPAC name of ethyl 3-(2-methylcyclohexyl)propanoate (CID 544128) is ethyl 3-(2-methylcyclohexyl)propanoate.
What is the SMILES notation for ethyl 3-(2-methylcyclohexyl)propanoate?
The canonical SMILES for ethyl 3-(2-methylcyclohexyl)propanoate is CCOC(=O)CCC1CCCCC1C.
What is the InChIKey of ethyl 3-(2-methylcyclohexyl)propanoate?
The InChIKey is VVLMNRPRVCHLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-14-12(13)9-8-11-7-5-4-6-10(11)2/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 3-(2-methylcyclohexyl)propanoate?
ethyl 3-(2-methylcyclohexyl)propanoate has a molecular weight of 198.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylcyclohexyl)propanoate is sourced from PubChem (CID 544128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).