2,9,13-trimethylhexadecane

C19H40 — CID 123827297

IUPAC2,9,13-trimethylhexadecane
SMILESCCCC(C)CCCC(C)CCCCCCC(C)C
InChIInChI=1S/C19H40/c1-6-12-18(4)15-11-16-19(5)14-10-8-7-9-13-17(2)3/h17-19H,6-16H2,1-5H3
InChIKeyRTFBHSQKDLWDAS-UHFFFAOYSA-N
MW268.53 g/mol
LogP7.23
Rot. Bonds13

About 2,9,13-trimethylhexadecane

2,9,13-trimethylhexadecane (PubChem CID 123827297) has the molecular formula C19H40 and a molecular weight of 268.53 g/mol. Its IUPAC name is 2,9,13-trimethylhexadecane.

Molecular Properties

Compound Name2,9,13-trimethylhexadecane
PubChem CID123827297
Molecular FormulaC19H40
Molecular Weight268.53 g/mol
Exact Mass268.31
IUPAC Name2,9,13-trimethylhexadecane
SMILESCCCC(C)CCCC(C)CCCCCCC(C)C
InChIInChI=1S/C19H40/c1-6-12-18(4)15-11-16-19(5)14-10-8-7-9-13-17(2)3/h17-19H,6-16H2,1-5H3
InChIKeyRTFBHSQKDLWDAS-UHFFFAOYSA-N
XLogP7.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.53
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6,10,14,19,23-hexamethylhexacosane
CID 6428620
2-methyloctane;4-methyloctane;nonane
CID 160563952
2,6-dimethylicosane
CID 54262109
2,6-dimethyltriacontane
CID 526581
2,6,10-trimethyldocosane
CID 175986851
2,6-dimethyltridecane
CID 524061
2,8-dimethylhexacosane
CID 91748840
2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6-dimethylundecane
CID 28453
4,8,14-trimethyltetratriacontane
CID 6431076
2,44-dimethyltripentacontane
CID 123367078
2,10,16-trimethyloctacosane
CID 91748811

Frequently Asked Questions

What is the IUPAC name of 2,9,13-trimethylhexadecane?
The IUPAC name of 2,9,13-trimethylhexadecane (CID 123827297) is 2,9,13-trimethylhexadecane.
What is the SMILES notation for 2,9,13-trimethylhexadecane?
The canonical SMILES for 2,9,13-trimethylhexadecane is CCCC(C)CCCC(C)CCCCCCC(C)C.
What is the InChIKey of 2,9,13-trimethylhexadecane?
The InChIKey is RTFBHSQKDLWDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40/c1-6-12-18(4)15-11-16-19(5)14-10-8-7-9-13-17(2)3/h17-19H,6-16H2,1-5H3.
What are the key properties of 2,9,13-trimethylhexadecane?
2,9,13-trimethylhexadecane has a molecular weight of 268.53 g/mol, XLogP of 7.23, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,13-trimethylhexadecane is sourced from PubChem (CID 123827297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).