11,13-diheptyltricosan-12-one

C37H74O — CID 175328104

IUPAC11,13-diheptyltricosan-12-one
SMILESCCCCCCCCCCC(CCCCCCC)C(=O)C(CCCCCCC)CCCCCCCCCC
InChIInChI=1S/C37H74O/c1-5-9-13-17-19-21-25-29-33-35(31-27-23-15-11-7-3)37(38)36(32-28-24-16-12-8-4)34-30-26-22-20-18-14-10-6-2/h35-36H,5-34H2,1-4H3
InChIKeyQHKZNURWSZHKNA-UHFFFAOYSA-N
MW535.00 g/mol
LogP13.57
Rot. Bonds32

About 11,13-diheptyltricosan-12-one

11,13-diheptyltricosan-12-one (PubChem CID 175328104) has the molecular formula C37H74O and a molecular weight of 535.00 g/mol. Its IUPAC name is 11,13-diheptyltricosan-12-one.

Molecular Properties

Compound Name11,13-diheptyltricosan-12-one
PubChem CID175328104
Molecular FormulaC37H74O
Molecular Weight535.00 g/mol
Exact Mass534.57
IUPAC Name11,13-diheptyltricosan-12-one
SMILESCCCCCCCCCCC(CCCCCCC)C(=O)C(CCCCCCC)CCCCCCCCCC
InChIInChI=1S/C37H74O/c1-5-9-13-17-19-21-25-29-33-35(31-27-23-15-11-7-3)37(38)36(32-28-24-16-12-8-4)34-30-26-22-20-18-14-10-6-2/h35-36H,5-34H2,1-4H3
InChIKeyQHKZNURWSZHKNA-UHFFFAOYSA-N
XLogP13.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 513.57
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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9,11-dipentylnonadecan-10-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
(2S)-2-heptyldecanoic acid
CID 171991627

Frequently Asked Questions

What is the IUPAC name of 11,13-diheptyltricosan-12-one?
The IUPAC name of 11,13-diheptyltricosan-12-one (CID 175328104) is 11,13-diheptyltricosan-12-one.
What is the SMILES notation for 11,13-diheptyltricosan-12-one?
The canonical SMILES for 11,13-diheptyltricosan-12-one is CCCCCCCCCCC(CCCCCCC)C(=O)C(CCCCCCC)CCCCCCCCCC.
What is the InChIKey of 11,13-diheptyltricosan-12-one?
The InChIKey is QHKZNURWSZHKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H74O/c1-5-9-13-17-19-21-25-29-33-35(31-27-23-15-11-7-3)37(38)36(32-28-24-16-12-8-4)34-30-26-22-20-18-14-10-6-2/h35-36H,5-34H2,1-4H3.
What are the key properties of 11,13-diheptyltricosan-12-one?
11,13-diheptyltricosan-12-one has a molecular weight of 535.00 g/mol, XLogP of 13.57, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-diheptyltricosan-12-one is sourced from PubChem (CID 175328104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).