ethane;2,3,3-trimethyloctane

C13H30 — CID 142049944

IUPACethane;2,3,3-trimethyloctane
SMILESCC.CCCCCC(C)(C)C(C)C
InChIInChI=1S/C11H24.C2H6/c1-6-7-8-9-11(4,5)10(2)3;1-2/h10H,6-9H2,1-5H3;1-2H3
InChIKeyVKEOROHLOKQMNH-UHFFFAOYSA-N
MW186.38 g/mol
LogP5.28
Rot. Bonds5

About ethane;2,3,3-trimethyloctane

ethane;2,3,3-trimethyloctane (PubChem CID 142049944) has the molecular formula C13H30 and a molecular weight of 186.38 g/mol. Its IUPAC name is ethane;2,3,3-trimethyloctane.

Molecular Properties

Compound Nameethane;2,3,3-trimethyloctane
PubChem CID142049944
Molecular FormulaC13H30
Molecular Weight186.38 g/mol
Exact Mass186.23
IUPAC Nameethane;2,3,3-trimethyloctane
SMILESCC.CCCCCC(C)(C)C(C)C
InChIInChI=1S/C11H24.C2H6/c1-6-7-8-9-11(4,5)10(2)3;1-2/h10H,6-9H2,1-5H3;1-2H3
InChIKeyVKEOROHLOKQMNH-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500186.38
LogP ≤ 55.28
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

2,3,3-trimethyloctadecane
CID 90966938
ethane;hexane;2,3,3-trimethylpentane
CID 143714855
2,2,4,4-tetramethyl-3-propan-2-ylnonane
CID 21202923
2,3,3-trimethylheptane diisocyanate
CID 21266708
6-methyl-6-propan-2-ylundecane
CID 87930599
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
3,3-diethyl-2-methyldodecane
CID 151072312
(3S)-2,3-dimethyloctan-3-ol
CID 25021578
10,10-di(propan-2-yl)octacosane
CID 152510996

Frequently Asked Questions

What is the IUPAC name of ethane;2,3,3-trimethyloctane?
The IUPAC name of ethane;2,3,3-trimethyloctane (CID 142049944) is ethane;2,3,3-trimethyloctane.
What is the SMILES notation for ethane;2,3,3-trimethyloctane?
The canonical SMILES for ethane;2,3,3-trimethyloctane is CC.CCCCCC(C)(C)C(C)C.
What is the InChIKey of ethane;2,3,3-trimethyloctane?
The InChIKey is VKEOROHLOKQMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24.C2H6/c1-6-7-8-9-11(4,5)10(2)3;1-2/h10H,6-9H2,1-5H3;1-2H3.
What are the key properties of ethane;2,3,3-trimethyloctane?
ethane;2,3,3-trimethyloctane has a molecular weight of 186.38 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,3-trimethyloctane is sourced from PubChem (CID 142049944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).