8-propan-2-yldocosan-10-one

C25H50O — CID 172567121

IUPAC8-propan-2-yldocosan-10-one
SMILESCCCCCCCCCCCCC(=O)CC(CCCCCCC)C(C)C
InChIInChI=1S/C25H50O/c1-5-7-9-11-12-13-14-15-17-19-21-25(26)22-24(23(3)4)20-18-16-10-8-6-2/h23-24H,5-22H2,1-4H3
InChIKeySFGMPPWVOMQMML-UHFFFAOYSA-N
MW366.67 g/mol
LogP8.89
Rot. Bonds20

About 8-propan-2-yldocosan-10-one

8-propan-2-yldocosan-10-one (PubChem CID 172567121) has the molecular formula C25H50O and a molecular weight of 366.67 g/mol. Its IUPAC name is 8-propan-2-yldocosan-10-one.

Molecular Properties

Compound Name8-propan-2-yldocosan-10-one
PubChem CID172567121
Molecular FormulaC25H50O
Molecular Weight366.67 g/mol
Exact Mass366.39
IUPAC Name8-propan-2-yldocosan-10-one
SMILESCCCCCCCCCCCCC(=O)CC(CCCCCCC)C(C)C
InChIInChI=1S/C25H50O/c1-5-7-9-11-12-13-14-15-17-19-21-25(26)22-24(23(3)4)20-18-16-10-8-6-2/h23-24H,5-22H2,1-4H3
InChIKeySFGMPPWVOMQMML-UHFFFAOYSA-N
XLogP8.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.67
LogP ≤ 58.89
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

9-(1-hydroxyethyl)tetradecan-7-one
CID 123266211
12-methylhenicosan-10-one
CID 71761778
2-methylhexadecan-4-one
CID 63411798
dipentyl 3-propan-2-yloctadecanedioate
CID 87116554
dioctyl 3-propan-2-yldodecanedioate
CID 87116326
diheptyl 3-propan-2-yltetradecanedioate
CID 87116580
6-hydroxypentacosan-8-one
CID 131751819
5-methyltridecan-7-one
CID 71413449
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
4-methyltetradecan-6-one
CID 12635285
11-hydroxynonadecan-9-one
CID 100944351
35-methylhexatriacontan-18-one
CID 154265958

Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yldocosan-10-one?
The IUPAC name of 8-propan-2-yldocosan-10-one (CID 172567121) is 8-propan-2-yldocosan-10-one.
What is the SMILES notation for 8-propan-2-yldocosan-10-one?
The canonical SMILES for 8-propan-2-yldocosan-10-one is CCCCCCCCCCCCC(=O)CC(CCCCCCC)C(C)C.
What is the InChIKey of 8-propan-2-yldocosan-10-one?
The InChIKey is SFGMPPWVOMQMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O/c1-5-7-9-11-12-13-14-15-17-19-21-25(26)22-24(23(3)4)20-18-16-10-8-6-2/h23-24H,5-22H2,1-4H3.
What are the key properties of 8-propan-2-yldocosan-10-one?
8-propan-2-yldocosan-10-one has a molecular weight of 366.67 g/mol, XLogP of 8.89, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yldocosan-10-one is sourced from PubChem (CID 172567121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).