[(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate

C14H22O4 — CID 97319955

IUPAC[(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate
SMILESCO[C@H]1CCC[C@H](OC(=O)C2CCC(=O)CC2)C1
InChIInChI=1S/C14H22O4/c1-17-12-3-2-4-13(9-12)18-14(16)10-5-7-11(15)8-6-10/h10,12-13H,2-9H2,1H3/t12-,13-/m0/s1
InChIKeyGOKLYOGCSLFKIK-STQMWFEESA-N
MW254.33 g/mol
LogP2.25
Rot. Bonds3

About [(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate

[(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate (PubChem CID 97319955) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate
PubChem CID97319955
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name[(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate
SMILESCO[C@H]1CCC[C@H](OC(=O)C2CCC(=O)CC2)C1
InChIInChI=1S/C14H22O4/c1-17-12-3-2-4-13(9-12)18-14(16)10-5-7-11(15)8-6-10/h10,12-13H,2-9H2,1H3/t12-,13-/m0/s1
InChIKeyGOKLYOGCSLFKIK-STQMWFEESA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-oxocycloheptane-1-carboxylate
CID 11116477
(3-methoxycyclohexyl) 2-aminocyclohexane-1-carboxylate
CID 64818037
[(1S,3R)-3-methoxycyclohexyl] (3R)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate
CID 124857188
[(1R,3R)-3-methoxycyclohexyl] (3R)-1-(4-methylcyclohexyl)-5-oxopyrrolidine-3-carboxylate
CID 124857189
4-methoxycycloheptan-1-one
CID 551377
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
cis-[(1R,3R)-3-methoxycyclohexanecarbonyl] (1S,3R)-3-methoxycyclohexane-1-carboxylate
CID 125113199
(4-oxocyclohexyl) 4-ethylcyclohexane-1-carboxylate
CID 18393950
cyclopentyl cyclopropanecarboxylate;ethane
CID 145397481
cis-(1S,3R)-3-methoxycyclohexane-1-carboxylic acid
CID 853156
1-[(1S,3S)-3-methoxycyclohexyl]piperidin-4-one
CID 162083212
(3-methoxycyclohexyl) 2-methylbutanoate
CID 78842013

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate?
The IUPAC name of [(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate (CID 97319955) is [(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for [(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate?
The canonical SMILES for [(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate is CO[C@H]1CCC[C@H](OC(=O)C2CCC(=O)CC2)C1.
What is the InChIKey of [(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate?
The InChIKey is GOKLYOGCSLFKIK-STQMWFEESA-N. The full InChI is InChI=1S/C14H22O4/c1-17-12-3-2-4-13(9-12)18-14(16)10-5-7-11(15)8-6-10/h10,12-13H,2-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate?
[(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-methoxycyclohexyl] 4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 97319955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).