ethane;heptane;2-methylpropane

C13H32 — CID 167499531

IUPACethane;heptane;2-methylpropane
SMILESCC.CC(C)C.CCCCCCC
InChIInChI=1S/C7H16.C4H10.C2H6/c1-3-5-7-6-4-2;1-4(2)3;1-2/h3-7H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyKLLMJDIBPHYNBZ-UHFFFAOYSA-N
MW188.40 g/mol
LogP5.67
Rot. Bonds4

About ethane;heptane;2-methylpropane

ethane;heptane;2-methylpropane (PubChem CID 167499531) has the molecular formula C13H32 and a molecular weight of 188.40 g/mol. Its IUPAC name is ethane;heptane;2-methylpropane.

Molecular Properties

Compound Nameethane;heptane;2-methylpropane
PubChem CID167499531
Molecular FormulaC13H32
Molecular Weight188.40 g/mol
Exact Mass188.25
IUPAC Nameethane;heptane;2-methylpropane
SMILESCC.CC(C)C.CCCCCCC
InChIInChI=1S/C7H16.C4H10.C2H6/c1-3-5-7-6-4-2;1-4(2)3;1-2/h3-7H2,1-2H3;4H,1-3H3;1-2H3
InChIKeyKLLMJDIBPHYNBZ-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500188.40
LogP ≤ 55.67
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;hexane;2-methylpropane
CID 143834457
ethane;octadecane
CID 143981738
ethane;methane;octane
CID 158155293
ethane;heptane;methane
CID 142916060
butane;ethane;heptane
CID 143121250
ethane;tris(heptane);propane
CID 158842848
ethane;methane;tridecane
CID 159295261
ethane;heptane;pentane
CID 142269041
2,4-dimethylpentane;ethane;heptane
CID 153392396
triacontane
CID 12535
dictane
CID 19848341
dohexacontane
CID 522644

Frequently Asked Questions

What is the IUPAC name of ethane;heptane;2-methylpropane?
The IUPAC name of ethane;heptane;2-methylpropane (CID 167499531) is ethane;heptane;2-methylpropane.
What is the SMILES notation for ethane;heptane;2-methylpropane?
The canonical SMILES for ethane;heptane;2-methylpropane is CC.CC(C)C.CCCCCCC.
What is the InChIKey of ethane;heptane;2-methylpropane?
The InChIKey is KLLMJDIBPHYNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C4H10.C2H6/c1-3-5-7-6-4-2;1-4(2)3;1-2/h3-7H2,1-2H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;heptane;2-methylpropane?
ethane;heptane;2-methylpropane has a molecular weight of 188.40 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;heptane;2-methylpropane is sourced from PubChem (CID 167499531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).