5-butyl-12-propylheptadecan-8-one

C24H48O — CID 91303627

IUPAC5-butyl-12-propylheptadecan-8-one
SMILESCCCCCC(CCC)CCCC(=O)CCC(CCCC)CCCC
InChIInChI=1S/C24H48O/c1-5-9-12-17-22(14-8-4)18-13-19-24(25)21-20-23(15-10-6-2)16-11-7-3/h22-23H,5-21H2,1-4H3
InChIKeyCVKOJVFZFQTMDT-UHFFFAOYSA-N
MW352.65 g/mol
LogP8.50
Rot. Bonds19

About 5-butyl-12-propylheptadecan-8-one

5-butyl-12-propylheptadecan-8-one (PubChem CID 91303627) has the molecular formula C24H48O and a molecular weight of 352.65 g/mol. Its IUPAC name is 5-butyl-12-propylheptadecan-8-one.

Molecular Properties

Compound Name5-butyl-12-propylheptadecan-8-one
PubChem CID91303627
Molecular FormulaC24H48O
Molecular Weight352.65 g/mol
Exact Mass352.37
IUPAC Name5-butyl-12-propylheptadecan-8-one
SMILESCCCCCC(CCC)CCCC(=O)CCC(CCCC)CCCC
InChIInChI=1S/C24H48O/c1-5-9-12-17-22(14-8-4)18-13-19-24(25)21-20-23(15-10-6-2)16-11-7-3/h22-23H,5-21H2,1-4H3
InChIKeyCVKOJVFZFQTMDT-UHFFFAOYSA-N
XLogP8.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.65
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

23-dodecylpentatriacontan-12-one
CID 140659228
3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)
CID 19981466
5-propylpentacosane
CID 91493421
4-hexyldecanamide
CID 129239397
1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one
CID 156876103
2-butyloctyl 22-butyl-10-methyl-19-oxooctacosanoate
CID 177026661
4-decyl-11-pentylnonadecanoic acid
CID 57279723
16-propylhexatriacontane
CID 91313942
15-propylpentatriacontane
CID 91540514
12-propylhenpentacontane
CID 123984579
13-propylheptacosane
CID 90872787
13-propylpentacosane
CID 21183364

Frequently Asked Questions

What is the IUPAC name of 5-butyl-12-propylheptadecan-8-one?
The IUPAC name of 5-butyl-12-propylheptadecan-8-one (CID 91303627) is 5-butyl-12-propylheptadecan-8-one.
What is the SMILES notation for 5-butyl-12-propylheptadecan-8-one?
The canonical SMILES for 5-butyl-12-propylheptadecan-8-one is CCCCCC(CCC)CCCC(=O)CCC(CCCC)CCCC.
What is the InChIKey of 5-butyl-12-propylheptadecan-8-one?
The InChIKey is CVKOJVFZFQTMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O/c1-5-9-12-17-22(14-8-4)18-13-19-24(25)21-20-23(15-10-6-2)16-11-7-3/h22-23H,5-21H2,1-4H3.
What are the key properties of 5-butyl-12-propylheptadecan-8-one?
5-butyl-12-propylheptadecan-8-one has a molecular weight of 352.65 g/mol, XLogP of 8.50, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-12-propylheptadecan-8-one is sourced from PubChem (CID 91303627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).