23-dodecylpentatriacontan-12-one

C47H94O — CID 140659228

IUPAC23-dodecylpentatriacontan-12-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CCCCCCCCCCC(=O)CCCCCCCCCCC
InChIInChI=1S/C47H94O/c1-4-7-10-13-16-19-22-26-31-36-41-46(42-37-32-27-23-20-17-14-11-8-5-2)43-38-33-28-24-25-30-35-40-45-47(48)44-39-34-29-21-18-15-12-9-6-3/h46H,4-45H2,1-3H3
InChIKeyDHEHJLXTEIRVAA-UHFFFAOYSA-N
MW675.27 g/mol
LogP17.62
Rot. Bonds43

About 23-dodecylpentatriacontan-12-one

23-dodecylpentatriacontan-12-one (PubChem CID 140659228) has the molecular formula C47H94O and a molecular weight of 675.27 g/mol. Its IUPAC name is 23-dodecylpentatriacontan-12-one.

Molecular Properties

Compound Name23-dodecylpentatriacontan-12-one
PubChem CID140659228
Molecular FormulaC47H94O
Molecular Weight675.27 g/mol
Exact Mass674.73
IUPAC Name23-dodecylpentatriacontan-12-one
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CCCCCCCCCCC(=O)CCCCCCCCCCC
InChIInChI=1S/C47H94O/c1-4-7-10-13-16-19-22-26-31-36-41-46(42-37-32-27-23-20-17-14-11-8-5-2)43-38-33-28-24-25-30-35-40-45-47(48)44-39-34-29-21-18-15-12-9-6-3/h46H,4-45H2,1-3H3
InChIKeyDHEHJLXTEIRVAA-UHFFFAOYSA-N
XLogP17.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds43
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.27
LogP ≤ 517.62
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

1-(dimethylamino)-11-hexylheptadecan-6-one
CID 170053331
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
9-(bromomethyl)pentacosan-7-one
CID 57284999
35-methylhexatriacontan-18-one
CID 154265958
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619

Frequently Asked Questions

What is the IUPAC name of 23-dodecylpentatriacontan-12-one?
The IUPAC name of 23-dodecylpentatriacontan-12-one (CID 140659228) is 23-dodecylpentatriacontan-12-one.
What is the SMILES notation for 23-dodecylpentatriacontan-12-one?
The canonical SMILES for 23-dodecylpentatriacontan-12-one is CCCCCCCCCCCCC(CCCCCCCCCCCC)CCCCCCCCCCC(=O)CCCCCCCCCCC.
What is the InChIKey of 23-dodecylpentatriacontan-12-one?
The InChIKey is DHEHJLXTEIRVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94O/c1-4-7-10-13-16-19-22-26-31-36-41-46(42-37-32-27-23-20-17-14-11-8-5-2)43-38-33-28-24-25-30-35-40-45-47(48)44-39-34-29-21-18-15-12-9-6-3/h46H,4-45H2,1-3H3.
What are the key properties of 23-dodecylpentatriacontan-12-one?
23-dodecylpentatriacontan-12-one has a molecular weight of 675.27 g/mol, XLogP of 17.62, 43 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 23-dodecylpentatriacontan-12-one is sourced from PubChem (CID 140659228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).