4-(3-oxocyclohexen-1-yl)butyl methanesulfonate

C11H18O4S — CID 15566370

IUPAC4-(3-oxocyclohexen-1-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC1=CC(=O)CCC1
InChIInChI=1S/C11H18O4S/c1-16(13,14)15-8-3-2-5-10-6-4-7-11(12)9-10/h9H,2-8H2,1H3
InChIKeyKXRCQDPJGFLVHM-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.81
Rot. Bonds6

About 4-(3-oxocyclohexen-1-yl)butyl methanesulfonate

4-(3-oxocyclohexen-1-yl)butyl methanesulfonate (PubChem CID 15566370) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-(3-oxocyclohexen-1-yl)butyl methanesulfonate.

Molecular Properties

Compound Name4-(3-oxocyclohexen-1-yl)butyl methanesulfonate
PubChem CID15566370
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name4-(3-oxocyclohexen-1-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCC1=CC(=O)CCC1
InChIInChI=1S/C11H18O4S/c1-16(13,14)15-8-3-2-5-10-6-4-7-11(12)9-10/h9H,2-8H2,1H3
InChIKeyKXRCQDPJGFLVHM-UHFFFAOYSA-N
XLogP1.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopenten-1-yl)propyl methanesulfonate
CID 139249240
3-nonadecylcyclohex-2-en-1-one
CID 71332898
7-(cyclopropen-1-yl)heptyl methanesulfonate
CID 18548198
5-(5-oxo-2H-furan-3-yl)pentyl methanesulfonate
CID 14816198
3-dodecylcyclohept-2-en-1-one
CID 107382706
3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohex-2-en-1-one
CID 65171639
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
4-[(5Z)-5-methoxyiminocyclopenten-1-yl]butyl methanesulfonate
CID 18594978
(3-oxocyclohexen-1-yl) methanesulfonate
CID 12641942
3-[3-(2-methoxyethoxy)propyl]cyclopent-2-en-1-one
CID 103413630
10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl methanesulfonate
CID 58726785
3-(2-bromophenyl)propyl methanesulfonate
CID 15364879

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxocyclohexen-1-yl)butyl methanesulfonate?
The IUPAC name of 4-(3-oxocyclohexen-1-yl)butyl methanesulfonate (CID 15566370) is 4-(3-oxocyclohexen-1-yl)butyl methanesulfonate.
What is the SMILES notation for 4-(3-oxocyclohexen-1-yl)butyl methanesulfonate?
The canonical SMILES for 4-(3-oxocyclohexen-1-yl)butyl methanesulfonate is CS(=O)(=O)OCCCCC1=CC(=O)CCC1.
What is the InChIKey of 4-(3-oxocyclohexen-1-yl)butyl methanesulfonate?
The InChIKey is KXRCQDPJGFLVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-16(13,14)15-8-3-2-5-10-6-4-7-11(12)9-10/h9H,2-8H2,1H3.
What are the key properties of 4-(3-oxocyclohexen-1-yl)butyl methanesulfonate?
4-(3-oxocyclohexen-1-yl)butyl methanesulfonate has a molecular weight of 246.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxocyclohexen-1-yl)butyl methanesulfonate is sourced from PubChem (CID 15566370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).