9,11-dipentylnonadecan-10-one

C29H58O — CID 174915946

IUPAC9,11-dipentylnonadecan-10-one
SMILESCCCCCCCCC(CCCCC)C(=O)C(CCCCC)CCCCCCCC
InChIInChI=1S/C29H58O/c1-5-9-13-15-17-21-25-27(23-19-11-7-3)29(30)28(24-20-12-8-4)26-22-18-16-14-10-6-2/h27-28H,5-26H2,1-4H3
InChIKeyMEHMAQIJZXKRGJ-UHFFFAOYSA-N
MW422.78 g/mol
LogP10.45
Rot. Bonds24

About 9,11-dipentylnonadecan-10-one

9,11-dipentylnonadecan-10-one (PubChem CID 174915946) has the molecular formula C29H58O and a molecular weight of 422.78 g/mol. Its IUPAC name is 9,11-dipentylnonadecan-10-one.

Molecular Properties

Compound Name9,11-dipentylnonadecan-10-one
PubChem CID174915946
Molecular FormulaC29H58O
Molecular Weight422.78 g/mol
Exact Mass422.45
IUPAC Name9,11-dipentylnonadecan-10-one
SMILESCCCCCCCCC(CCCCC)C(=O)C(CCCCC)CCCCCCCC
InChIInChI=1S/C29H58O/c1-5-9-13-15-17-21-25-27(23-19-11-7-3)29(30)28(24-20-12-8-4)26-22-18-16-14-10-6-2/h27-28H,5-26H2,1-4H3
InChIKeyMEHMAQIJZXKRGJ-UHFFFAOYSA-N
XLogP10.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.78
LogP ≤ 510.45
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

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11,13-diheptyltricosan-12-one
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4-butyl-2-methyldecan-3-one
CID 130218662
3-amino-5-tetradecylhenicosan-4-one
CID 18787701
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
2-hexylpentacosanoic acid
CID 158257677
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
3-pentylnonan-2-one
CID 21290467
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylnonanoic acid
CID 18521424

Frequently Asked Questions

What is the IUPAC name of 9,11-dipentylnonadecan-10-one?
The IUPAC name of 9,11-dipentylnonadecan-10-one (CID 174915946) is 9,11-dipentylnonadecan-10-one.
What is the SMILES notation for 9,11-dipentylnonadecan-10-one?
The canonical SMILES for 9,11-dipentylnonadecan-10-one is CCCCCCCCC(CCCCC)C(=O)C(CCCCC)CCCCCCCC.
What is the InChIKey of 9,11-dipentylnonadecan-10-one?
The InChIKey is MEHMAQIJZXKRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O/c1-5-9-13-15-17-21-25-27(23-19-11-7-3)29(30)28(24-20-12-8-4)26-22-18-16-14-10-6-2/h27-28H,5-26H2,1-4H3.
What are the key properties of 9,11-dipentylnonadecan-10-one?
9,11-dipentylnonadecan-10-one has a molecular weight of 422.78 g/mol, XLogP of 10.45, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-dipentylnonadecan-10-one is sourced from PubChem (CID 174915946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).