2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate

C16H30F2O2S — CID 174648403

IUPAC2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate
SMILESCCCCC(=O)OCC(C)SCCCC(C)CCC(F)F
InChIInChI=1S/C16H30F2O2S/c1-4-5-8-16(19)20-12-14(3)21-11-6-7-13(2)9-10-15(17)18/h13-15H,4-12H2,1-3H3
InChIKeyHLTCKBWHKZMESD-UHFFFAOYSA-N
MW324.48 g/mol
LogP5.30
Rot. Bonds13

About 2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate

2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate (PubChem CID 174648403) has the molecular formula C16H30F2O2S and a molecular weight of 324.48 g/mol. Its IUPAC name is 2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate.

Molecular Properties

Compound Name2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate
PubChem CID174648403
Molecular FormulaC16H30F2O2S
Molecular Weight324.48 g/mol
Exact Mass324.19
IUPAC Name2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate
SMILESCCCCC(=O)OCC(C)SCCCC(C)CCC(F)F
InChIInChI=1S/C16H30F2O2S/c1-4-5-8-16(19)20-12-14(3)21-11-6-7-13(2)9-10-15(17)18/h13-15H,4-12H2,1-3H3
InChIKeyHLTCKBWHKZMESD-UHFFFAOYSA-N
XLogP5.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.48
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4,4-trifluorobutylsulfanyl)propyl pentanoate
CID 174648418
bis(4-methyloctyl) butanedioate
CID 177339681
4-methyloctyl octanoate
CID 177339666
4-methyloctyl decanoate
CID 177339654
4-methyloctyl octadecanoate
CID 177339648
4-methyloctyl dodecanoate
CID 177339641
2-methylundecyl undecanoate
CID 71429255
(9,12-dimethyl-20-tetradecanoyloxyicosyl) tetradecanoate
CID 170848877
3,7-dimethyloctyl pentanoate
CID 3022687
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
bis(2-methylpentyl) heptanedioate
CID 91718408
bis(2-methylnonyl) butanedioate
CID 87342717

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate?
The IUPAC name of 2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate (CID 174648403) is 2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate.
What is the SMILES notation for 2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate?
The canonical SMILES for 2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate is CCCCC(=O)OCC(C)SCCCC(C)CCC(F)F.
What is the InChIKey of 2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate?
The InChIKey is HLTCKBWHKZMESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2S/c1-4-5-8-16(19)20-12-14(3)21-11-6-7-13(2)9-10-15(17)18/h13-15H,4-12H2,1-3H3.
What are the key properties of 2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate?
2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate has a molecular weight of 324.48 g/mol, XLogP of 5.30, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-difluoro-4-methylheptyl)sulfanylpropyl pentanoate is sourced from PubChem (CID 174648403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).