2,3,3-trimethyloctadecane

C21H44 — CID 90966938

IUPAC2,3,3-trimethyloctadecane
SMILESCCCCCCCCCCCCCCCC(C)(C)C(C)C
InChIInChI=1S/C21H44/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4,5)20(2)3/h20H,6-19H2,1-5H3
InChIKeySMPQRJKVAXQHOQ-UHFFFAOYSA-N
MW296.58 g/mol
LogP8.15
Rot. Bonds15

About 2,3,3-trimethyloctadecane

2,3,3-trimethyloctadecane (PubChem CID 90966938) has the molecular formula C21H44 and a molecular weight of 296.58 g/mol. Its IUPAC name is 2,3,3-trimethyloctadecane.

Molecular Properties

Compound Name2,3,3-trimethyloctadecane
PubChem CID90966938
Molecular FormulaC21H44
Molecular Weight296.58 g/mol
Exact Mass296.34
IUPAC Name2,3,3-trimethyloctadecane
SMILESCCCCCCCCCCCCCCCC(C)(C)C(C)C
InChIInChI=1S/C21H44/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4,5)20(2)3/h20H,6-19H2,1-5H3
InChIKeySMPQRJKVAXQHOQ-UHFFFAOYSA-N
XLogP8.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.58
LogP ≤ 58.15
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

ethane;2,3,3-trimethyloctane
CID 142049944
3,3-dimethylnonan-2-ol
CID 19931299
3,3-dimethyldecan-2-ol
CID 87975868
2,3-dimethyl-3-propan-2-yldodecane
CID 150435624
4,5,5-trimethyldodecane
CID 123360574
2,2,4,4-tetramethyl-3-propan-2-ylnonane
CID 21202923
3,3-diethyl-2-methyldodecane
CID 151072312
2,3,3-trimethylheptane diisocyanate
CID 21266708
6-methyl-6-propan-2-ylundecane
CID 87930599
ethane;hexane;2,3,3-trimethylpentane
CID 143714855
10,10-di(propan-2-yl)octacosane
CID 152510996
3-ethyl-2,3-dimethylnonane
CID 57490996

Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyloctadecane?
The IUPAC name of 2,3,3-trimethyloctadecane (CID 90966938) is 2,3,3-trimethyloctadecane.
What is the SMILES notation for 2,3,3-trimethyloctadecane?
The canonical SMILES for 2,3,3-trimethyloctadecane is CCCCCCCCCCCCCCCC(C)(C)C(C)C.
What is the InChIKey of 2,3,3-trimethyloctadecane?
The InChIKey is SMPQRJKVAXQHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4,5)20(2)3/h20H,6-19H2,1-5H3.
What are the key properties of 2,3,3-trimethyloctadecane?
2,3,3-trimethyloctadecane has a molecular weight of 296.58 g/mol, XLogP of 8.15, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyloctadecane is sourced from PubChem (CID 90966938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).