3,4,4-trimethylheptadecan-2-one

C20H40O — CID 123145122

IUPAC3,4,4-trimethylheptadecan-2-one
SMILESCCCCCCCCCCCCCC(C)(C)C(C)C(C)=O
InChIInChI=1S/C20H40O/c1-6-7-8-9-10-11-12-13-14-15-16-17-20(4,5)18(2)19(3)21/h18H,6-17H2,1-5H3
InChIKeyNITCSGANMOUTFD-UHFFFAOYSA-N
MW296.54 g/mol
LogP6.94
Rot. Bonds14

About 3,4,4-trimethylheptadecan-2-one

3,4,4-trimethylheptadecan-2-one (PubChem CID 123145122) has the molecular formula C20H40O and a molecular weight of 296.54 g/mol. Its IUPAC name is 3,4,4-trimethylheptadecan-2-one.

Molecular Properties

Compound Name3,4,4-trimethylheptadecan-2-one
PubChem CID123145122
Molecular FormulaC20H40O
Molecular Weight296.54 g/mol
Exact Mass296.31
IUPAC Name3,4,4-trimethylheptadecan-2-one
SMILESCCCCCCCCCCCCCC(C)(C)C(C)C(C)=O
InChIInChI=1S/C20H40O/c1-6-7-8-9-10-11-12-13-14-15-16-17-20(4,5)18(2)19(3)21/h18H,6-17H2,1-5H3
InChIKeyNITCSGANMOUTFD-UHFFFAOYSA-N
XLogP6.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.54
LogP ≤ 56.94
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

Muskone
CID 10947
4-tert-Butylcyclohexanone
CID 7392
2-sec-Butyl cyclohexanone
CID 61771
6,10,14-Trimethyl-2-pentadecanone
CID 10408
6,10-Dimethylundecan-2-one
CID 95495
4-tert-Pentylcyclohexanone
CID 27941
2-Dodecylcyclobutanone
CID 161875
2-Pentanone, 4-cyclohexyl-4-methyl-
CID 78640
2-tert-Butylcyclohexanone
CID 102681
1-(3,3-Dimethylcyclohexyl)ethanone
CID 91388
4-(2,6,6-Trimethylcyclohexyl)butan-2-one
CID 110787
3-Methylcyclotridecanone
CID 3017257

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethylheptadecan-2-one?
The IUPAC name of 3,4,4-trimethylheptadecan-2-one (CID 123145122) is 3,4,4-trimethylheptadecan-2-one.
What is the SMILES notation for 3,4,4-trimethylheptadecan-2-one?
The canonical SMILES for 3,4,4-trimethylheptadecan-2-one is CCCCCCCCCCCCCC(C)(C)C(C)C(C)=O.
What is the InChIKey of 3,4,4-trimethylheptadecan-2-one?
The InChIKey is NITCSGANMOUTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O/c1-6-7-8-9-10-11-12-13-14-15-16-17-20(4,5)18(2)19(3)21/h18H,6-17H2,1-5H3.
What are the key properties of 3,4,4-trimethylheptadecan-2-one?
3,4,4-trimethylheptadecan-2-one has a molecular weight of 296.54 g/mol, XLogP of 6.94, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylheptadecan-2-one is sourced from PubChem (CID 123145122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).