17-methylpentacosan-2-one

C26H52O — CID 57068605

IUPAC17-methylpentacosan-2-one
SMILESCCCCCCCCC(C)CCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C26H52O/c1-4-5-6-7-16-19-22-25(2)23-20-17-14-12-10-8-9-11-13-15-18-21-24-26(3)27/h25H,4-24H2,1-3H3
InChIKeyMDOIZADNGHUQLV-UHFFFAOYSA-N
MW380.70 g/mol
LogP9.42
Rot. Bonds22

About 17-methylpentacosan-2-one

17-methylpentacosan-2-one (PubChem CID 57068605) has the molecular formula C26H52O and a molecular weight of 380.70 g/mol. Its IUPAC name is 17-methylpentacosan-2-one.

Molecular Properties

Compound Name17-methylpentacosan-2-one
PubChem CID57068605
Molecular FormulaC26H52O
Molecular Weight380.70 g/mol
Exact Mass380.40
IUPAC Name17-methylpentacosan-2-one
SMILESCCCCCCCCC(C)CCCCCCCCCCCCCCC(C)=O
InChIInChI=1S/C26H52O/c1-4-5-6-7-16-19-22-25(2)23-20-17-14-12-10-8-9-11-13-15-18-21-24-26(3)27/h25H,4-24H2,1-3H3
InChIKeyMDOIZADNGHUQLV-UHFFFAOYSA-N
XLogP9.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.70
LogP ≤ 59.42
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

8-methylundecan-2-one
CID 19847213
7-methyldecan-2-one
CID 54155197
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
9-methylhexadecanoic acid
CID 5312299
10-hydroxynonadecan-2-one
CID 15922920
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772

Frequently Asked Questions

What is the IUPAC name of 17-methylpentacosan-2-one?
The IUPAC name of 17-methylpentacosan-2-one (CID 57068605) is 17-methylpentacosan-2-one.
What is the SMILES notation for 17-methylpentacosan-2-one?
The canonical SMILES for 17-methylpentacosan-2-one is CCCCCCCCC(C)CCCCCCCCCCCCCCC(C)=O.
What is the InChIKey of 17-methylpentacosan-2-one?
The InChIKey is MDOIZADNGHUQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O/c1-4-5-6-7-16-19-22-25(2)23-20-17-14-12-10-8-9-11-13-15-18-21-24-26(3)27/h25H,4-24H2,1-3H3.
What are the key properties of 17-methylpentacosan-2-one?
17-methylpentacosan-2-one has a molecular weight of 380.70 g/mol, XLogP of 9.42, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methylpentacosan-2-one is sourced from PubChem (CID 57068605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).