methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate

C18H34O4S — CID 20558319

IUPACmethyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
SMILESCOC(=O)CC(C)(C)CCCSCCCC(C)(C)CC(=O)OC
InChIInChI=1S/C18H34O4S/c1-17(2,13-15(19)21-5)9-7-11-23-12-8-10-18(3,4)14-16(20)22-6/h7-14H2,1-6H3
InChIKeySMVPHISWHPQTDG-UHFFFAOYSA-N
MW346.53 g/mol
LogP4.46
Rot. Bonds12

About methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate

methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate (PubChem CID 20558319) has the molecular formula C18H34O4S and a molecular weight of 346.53 g/mol. Its IUPAC name is methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
PubChem CID20558319
Molecular FormulaC18H34O4S
Molecular Weight346.53 g/mol
Exact Mass346.22
IUPAC Namemethyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
SMILESCOC(=O)CC(C)(C)CCCSCCCC(C)(C)CC(=O)OC
InChIInChI=1S/C18H34O4S/c1-17(2,13-15(19)21-5)9-7-11-23-12-8-10-18(3,4)14-16(20)22-6/h7-14H2,1-6H3
InChIKeySMVPHISWHPQTDG-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate with MolForge

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Related Compounds

methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868
methyl 3,3-dimethylhenicosanoate
CID 575395
methyl 7-[3-(7-methoxy-5,5-dimethyl-7-oxoheptoxy)propoxy]-3,3-dimethylheptanoate
CID 21303575
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
CID 20633601
2-(7-methoxy-5,5-dimethyl-7-oxoheptyl)propanedioate
CID 21401700
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
5-[3-(5-methoxy-3,3-dimethyl-5-oxopentyl)sulfinylpropylsulfinyl]-3,3-dimethylpentanoic acid
CID 18752654
5-(5-hydroperoxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentanoic acid
CID 22743191
8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
CID 22743146
methyl 3,3,7-trimethyl-5-oxooctanoate
CID 96611955

Frequently Asked Questions

What is the IUPAC name of methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate?
The IUPAC name of methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate (CID 20558319) is methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate.
What is the SMILES notation for methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate?
The canonical SMILES for methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate is COC(=O)CC(C)(C)CCCSCCCC(C)(C)CC(=O)OC.
What is the InChIKey of methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate?
The InChIKey is SMVPHISWHPQTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4S/c1-17(2,13-15(19)21-5)9-7-11-23-12-8-10-18(3,4)14-16(20)22-6/h7-14H2,1-6H3.
What are the key properties of methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate?
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate has a molecular weight of 346.53 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate is sourced from PubChem (CID 20558319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).