8-ethyl-12,16-dimethylheptadecan-3-one

C21H42O — CID 163268451

IUPAC8-ethyl-12,16-dimethylheptadecan-3-one
SMILESCCC(=O)CCCCC(CC)CCCC(C)CCCC(C)C
InChIInChI=1S/C21H42O/c1-6-20(15-8-9-17-21(22)7-2)16-11-14-19(5)13-10-12-18(3)4/h18-20H,6-17H2,1-5H3
InChIKeyXTEIIZYHDHDHCP-UHFFFAOYSA-N
MW310.57 g/mol
LogP7.18
Rot. Bonds15

About 8-ethyl-12,16-dimethylheptadecan-3-one

8-ethyl-12,16-dimethylheptadecan-3-one (PubChem CID 163268451) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 8-ethyl-12,16-dimethylheptadecan-3-one.

Molecular Properties

Compound Name8-ethyl-12,16-dimethylheptadecan-3-one
PubChem CID163268451
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name8-ethyl-12,16-dimethylheptadecan-3-one
SMILESCCC(=O)CCCCC(CC)CCCC(C)CCCC(C)C
InChIInChI=1S/C21H42O/c1-6-20(15-8-9-17-21(22)7-2)16-11-14-19(5)13-10-12-18(3)4/h18-20H,6-17H2,1-5H3
InChIKeyXTEIIZYHDHDHCP-UHFFFAOYSA-N
XLogP7.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.18
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

ethane;7-methyloctan-3-one
CID 142816942
7-ethylundecan-3-one
CID 64522719
14-ethyl-2,6,7,10-tetramethylhexadecane
CID 159635838
8,12-dimethyltridecanoic acid
CID 101005175
11,15-dimethylhexadecanoic acid
CID 5282701
2,16-dimethylheptadecan-6-one
CID 158111781
7-methyloctanoyl 6-methyloctanoate
CID 175540560
2,6,10,15,19-pentamethylhenicosane
CID 6428617
35-methylhexatriacontan-18-one
CID 154265958
12,17-dimethyloctadecanoic acid
CID 123475021
2-ethylbutyl 12-methyltridecanoate
CID 24821354
19-ethyl-15-methyltetratriacontane
CID 123150994

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-12,16-dimethylheptadecan-3-one?
The IUPAC name of 8-ethyl-12,16-dimethylheptadecan-3-one (CID 163268451) is 8-ethyl-12,16-dimethylheptadecan-3-one.
What is the SMILES notation for 8-ethyl-12,16-dimethylheptadecan-3-one?
The canonical SMILES for 8-ethyl-12,16-dimethylheptadecan-3-one is CCC(=O)CCCCC(CC)CCCC(C)CCCC(C)C.
What is the InChIKey of 8-ethyl-12,16-dimethylheptadecan-3-one?
The InChIKey is XTEIIZYHDHDHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O/c1-6-20(15-8-9-17-21(22)7-2)16-11-14-19(5)13-10-12-18(3)4/h18-20H,6-17H2,1-5H3.
What are the key properties of 8-ethyl-12,16-dimethylheptadecan-3-one?
8-ethyl-12,16-dimethylheptadecan-3-one has a molecular weight of 310.57 g/mol, XLogP of 7.18, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-12,16-dimethylheptadecan-3-one is sourced from PubChem (CID 163268451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).