2-methyldecane;3-methylheptane;3-methylundecane

C31H68 — CID 91314766

IUPAC2-methyldecane;3-methylheptane;3-methylundecane
SMILESCCCCC(C)CC.CCCCCCCCC(C)C.CCCCCCCCC(C)CC
InChIInChI=1S/C12H26.C11H24.C8H18/c1-4-6-7-8-9-10-11-12(3)5-2;1-4-5-6-7-8-9-10-11(2)3;1-4-6-7-8(3)5-2/h12H,4-11H2,1-3H3;11H,4-10H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyIBVUBSTXNIGYEO-UHFFFAOYSA-N
MW440.89 g/mol
LogP12.40
Rot. Bonds19

About 2-methyldecane;3-methylheptane;3-methylundecane

2-methyldecane;3-methylheptane;3-methylundecane (PubChem CID 91314766) has the molecular formula C31H68 and a molecular weight of 440.89 g/mol. Its IUPAC name is 2-methyldecane;3-methylheptane;3-methylundecane.

Molecular Properties

Compound Name2-methyldecane;3-methylheptane;3-methylundecane
PubChem CID91314766
Molecular FormulaC31H68
Molecular Weight440.89 g/mol
Exact Mass440.53
IUPAC Name2-methyldecane;3-methylheptane;3-methylundecane
SMILESCCCCC(C)CC.CCCCCCCCC(C)C.CCCCCCCCC(C)CC
InChIInChI=1S/C12H26.C11H24.C8H18/c1-4-6-7-8-9-10-11-12(3)5-2;1-4-5-6-7-8-9-10-11(2)3;1-4-6-7-8(3)5-2/h12H,4-11H2,1-3H3;11H,4-10H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyIBVUBSTXNIGYEO-UHFFFAOYSA-N
XLogP12.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.89
LogP ≤ 512.40
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

hexane;3-methylnonane
CID 173294071
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyloctadecane
CID 98094048
3-methylheptane;octane
CID 144782281
3-methyldodecane
CID 28469
(3R)-3-methyltetracosane
CID 162842417
methane;3-methyltridecane
CID 161019087
3,17-dimethylheptatriacontane
CID 6431061
3,13-dimethyltritriacontane
CID 6431058
3,13,19-trimethylheptatriacontane
CID 172565400
3,17-dimethylhentriacontane
CID 6431060
2,11,23-trimethylpentacosane
CID 123728262

Frequently Asked Questions

What is the IUPAC name of 2-methyldecane;3-methylheptane;3-methylundecane?
The IUPAC name of 2-methyldecane;3-methylheptane;3-methylundecane (CID 91314766) is 2-methyldecane;3-methylheptane;3-methylundecane.
What is the SMILES notation for 2-methyldecane;3-methylheptane;3-methylundecane?
The canonical SMILES for 2-methyldecane;3-methylheptane;3-methylundecane is CCCCC(C)CC.CCCCCCCCC(C)C.CCCCCCCCC(C)CC.
What is the InChIKey of 2-methyldecane;3-methylheptane;3-methylundecane?
The InChIKey is IBVUBSTXNIGYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26.C11H24.C8H18/c1-4-6-7-8-9-10-11-12(3)5-2;1-4-5-6-7-8-9-10-11(2)3;1-4-6-7-8(3)5-2/h12H,4-11H2,1-3H3;11H,4-10H2,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of 2-methyldecane;3-methylheptane;3-methylundecane?
2-methyldecane;3-methylheptane;3-methylundecane has a molecular weight of 440.89 g/mol, XLogP of 12.40, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldecane;3-methylheptane;3-methylundecane is sourced from PubChem (CID 91314766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).