2,2-dimethyl-4-octadecyldocosan-3-one

C42H84O — CID 169059642

IUPAC2,2-dimethyl-4-octadecyldocosan-3-one
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(=O)C(C)(C)C
InChIInChI=1S/C42H84O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(41(43)42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
InChIKeySUSGHEMPHKVAOU-UHFFFAOYSA-N
MW605.13 g/mol
LogP15.52
Rot. Bonds35

About 2,2-dimethyl-4-octadecyldocosan-3-one

2,2-dimethyl-4-octadecyldocosan-3-one (PubChem CID 169059642) has the molecular formula C42H84O and a molecular weight of 605.13 g/mol. Its IUPAC name is 2,2-dimethyl-4-octadecyldocosan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-4-octadecyldocosan-3-one
PubChem CID169059642
Molecular FormulaC42H84O
Molecular Weight605.13 g/mol
Exact Mass604.65
IUPAC Name2,2-dimethyl-4-octadecyldocosan-3-one
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(=O)C(C)(C)C
InChIInChI=1S/C42H84O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(41(43)42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
InChIKeySUSGHEMPHKVAOU-UHFFFAOYSA-N
XLogP15.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.13
LogP ≤ 515.52
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

22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
2-hexylnonanoic acid
CID 18521424
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
3-pentylnonan-2-one
CID 21290467
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-octadecyldocosan-3-one?
The IUPAC name of 2,2-dimethyl-4-octadecyldocosan-3-one (CID 169059642) is 2,2-dimethyl-4-octadecyldocosan-3-one.
What is the SMILES notation for 2,2-dimethyl-4-octadecyldocosan-3-one?
The canonical SMILES for 2,2-dimethyl-4-octadecyldocosan-3-one is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-4-octadecyldocosan-3-one?
The InChIKey is SUSGHEMPHKVAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84O/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40(41(43)42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3.
What are the key properties of 2,2-dimethyl-4-octadecyldocosan-3-one?
2,2-dimethyl-4-octadecyldocosan-3-one has a molecular weight of 605.13 g/mol, XLogP of 15.52, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-octadecyldocosan-3-one is sourced from PubChem (CID 169059642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).