4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate

C17H28O3S — CID 138466110

IUPAC4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCSCCCCOC(=O)C1(C)CC2CC(C)C(=O)C(C2)C1
InChIInChI=1S/C17H28O3S/c1-12-8-13-9-14(15(12)18)11-17(2,10-13)16(19)20-6-4-5-7-21-3/h12-14H,4-11H2,1-3H3
InChIKeyCAQRZVPROXNJRD-UHFFFAOYSA-N
MW312.48 g/mol
LogP3.70
Rot. Bonds6

About 4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate

4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 138466110) has the molecular formula C17H28O3S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID138466110
Molecular FormulaC17H28O3S
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCSCCCCOC(=O)C1(C)CC2CC(C)C(=O)C(C2)C1
InChIInChI=1S/C17H28O3S/c1-12-8-13-9-14(15(12)18)11-17(2,10-13)16(19)20-6-4-5-7-21-3/h12-14H,4-11H2,1-3H3
InChIKeyCAQRZVPROXNJRD-UHFFFAOYSA-N
XLogP3.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of 4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 138466110) is 4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for 4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for 4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate is CSCCCCOC(=O)C1(C)CC2CC(C)C(=O)C(C2)C1.
What is the InChIKey of 4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is CAQRZVPROXNJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3S/c1-12-8-13-9-14(15(12)18)11-17(2,10-13)16(19)20-6-4-5-7-21-3/h12-14H,4-11H2,1-3H3.
What are the key properties of 4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate?
4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 312.48 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbutyl 3,7-dimethyl-6-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 138466110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).