2,2-dimethylpropane;heptane

C12H28 — CID 144531055

IUPAC2,2-dimethylpropane;heptane
SMILESCC(C)(C)C.CCCCCCC
InChIInChI=1S/C7H16.C5H12/c1-3-5-7-6-4-2;1-5(2,3)4/h3-7H2,1-2H3;1-4H3
InChIKeyPVLVKRRKYZSZRI-UHFFFAOYSA-N
MW172.36 g/mol
LogP5.03
Rot. Bonds4

About 2,2-dimethylpropane;heptane

2,2-dimethylpropane;heptane (PubChem CID 144531055) has the molecular formula C12H28 and a molecular weight of 172.36 g/mol. Its IUPAC name is 2,2-dimethylpropane;heptane.

Molecular Properties

Compound Name2,2-dimethylpropane;heptane
PubChem CID144531055
Molecular FormulaC12H28
Molecular Weight172.36 g/mol
Exact Mass172.22
IUPAC Name2,2-dimethylpropane;heptane
SMILESCC(C)(C)C.CCCCCCC
InChIInChI=1S/C7H16.C5H12/c1-3-5-7-6-4-2;1-5(2,3)4/h3-7H2,1-2H3;1-4H3
InChIKeyPVLVKRRKYZSZRI-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500172.36
LogP ≤ 55.03
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

dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
heptahectane
CID 123338944
dopentacontahectane
CID 23391374

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;heptane?
The IUPAC name of 2,2-dimethylpropane;heptane (CID 144531055) is 2,2-dimethylpropane;heptane.
What is the SMILES notation for 2,2-dimethylpropane;heptane?
The canonical SMILES for 2,2-dimethylpropane;heptane is CC(C)(C)C.CCCCCCC.
What is the InChIKey of 2,2-dimethylpropane;heptane?
The InChIKey is PVLVKRRKYZSZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C5H12/c1-3-5-7-6-4-2;1-5(2,3)4/h3-7H2,1-2H3;1-4H3.
What are the key properties of 2,2-dimethylpropane;heptane?
2,2-dimethylpropane;heptane has a molecular weight of 172.36 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;heptane is sourced from PubChem (CID 144531055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).