5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one

C13H22O3 — CID 134850270

IUPAC5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one
SMILESCOC1OC(=O)CC1CC1(C)CCCCC1
InChIInChI=1S/C13H22O3/c1-13(6-4-3-5-7-13)9-10-8-11(14)16-12(10)15-2/h10,12H,3-9H2,1-2H3
InChIKeyWORDSIMJRNUNKB-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.88
Rot. Bonds3

About 5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one

5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one (PubChem CID 134850270) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one
PubChem CID134850270
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one
SMILESCOC1OC(=O)CC1CC1(C)CCCCC1
InChIInChI=1S/C13H22O3/c1-13(6-4-3-5-7-13)9-10-8-11(14)16-12(10)15-2/h10,12H,3-9H2,1-2H3
InChIKeyWORDSIMJRNUNKB-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,7aR)-3-methoxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 15933481
(4R)-4-(1-methylcyclohexyl)oxolan-2-one
CID 134850826
4-(1-Methylcyclohexyl)oxolan-2-one
CID 178250437
7a-methoxy-3a-methyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 101921481
Methyl 1-(2,2-dimethoxyethyl)cyclohexane-1-carboxylate
CID 121001274
3,8-Dimethyl-2-oxaspiro[4.5]decan-1-one
CID 18714569
1-Ethoxycarbonyloxyethyl 2-(1-ethylcyclohexyl)acetate
CID 20614080
1-Ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate
CID 20697962
1-Ethoxypropyl 3-propan-2-ylcyclohexane-1-carboxylate
CID 20697964
Oxolan-2-yl 2,6-dimethyl-4-propan-2-ylcyclohexane-1-carboxylate
CID 20698004
1-Ethoxyethyl 4-propan-2-ylcyclohexane-1-carboxylate
CID 20724641
Oxolan-2-yl 2-ethyl-4-propan-2-ylcyclohexane-1-carboxylate
CID 20724660

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one?
The IUPAC name of 5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one (CID 134850270) is 5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one.
What is the SMILES notation for 5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one?
The canonical SMILES for 5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one is COC1OC(=O)CC1CC1(C)CCCCC1.
What is the InChIKey of 5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one?
The InChIKey is WORDSIMJRNUNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-13(6-4-3-5-7-13)9-10-8-11(14)16-12(10)15-2/h10,12H,3-9H2,1-2H3.
What are the key properties of 5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one?
5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one has a molecular weight of 226.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[(1-methylcyclohexyl)methyl]oxolan-2-one is sourced from PubChem (CID 134850270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).