ethyl (1R)-3-oxocyclohexane-1-carboxylate

C9H14O3 — CID 6933063

IUPACethyl (1R)-3-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyYLRVJPQVDQQBOX-SSDOTTSWSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds2

About ethyl (1R)-3-oxocyclohexane-1-carboxylate

ethyl (1R)-3-oxocyclohexane-1-carboxylate (PubChem CID 6933063) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (1R)-3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-3-oxocyclohexane-1-carboxylate
PubChem CID6933063
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (1R)-3-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3/t7-/m1/s1
InChIKeyYLRVJPQVDQQBOX-SSDOTTSWSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethoxyethenyl)cyclohexan-1-one
CID 130027305
ethyl 3-(oxomethylidene)cyclohexane-1-carboxylate
CID 137364089
(3-oxocyclohexanecarbonyl)oxycarbamic acid
CID 88691017
ethyl (3Z)-3-(methoxymethylidene)cyclohexane-1-carboxylate
CID 130360758
(1S)-3-oxocyclohexane-1-carboxamide
CID 124538181
3-oxocyclohexane-1-carboxamide
CID 55290192
ethyl 9-oxoazonane-5-carboxylate
CID 15644040
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl (3E)-3-ethylidene-4-oxocyclodecane-1-carboxylate
CID 5470128
ethyl (3-oxocyclohexyl)methyl carbonate
CID 53375262
3-bromocyclohexan-1-one;ethyl acetate
CID 70266524

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-3-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R)-3-oxocyclohexane-1-carboxylate (CID 6933063) is ethyl (1R)-3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-3-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R)-3-oxocyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCCC(=O)C1.
What is the InChIKey of ethyl (1R)-3-oxocyclohexane-1-carboxylate?
The InChIKey is YLRVJPQVDQQBOX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of ethyl (1R)-3-oxocyclohexane-1-carboxylate?
ethyl (1R)-3-oxocyclohexane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 6933063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).