2,5-dimethylheptane

C9H19- — CID 90751376

IUPAC2,5-dimethylheptane
SMILESCCC(C)[CH-]CC(C)C
InChIInChI=1S/C9H19/c1-5-9(4)7-6-8(2)3/h7-9H,5-6H2,1-4H3/q-1
InChIKeyCEEGUQILYPWHIQ-UHFFFAOYSA-N
MW127.25 g/mol
LogP3.28
Rot. Bonds4

About 2,5-dimethylheptane

2,5-dimethylheptane (PubChem CID 90751376) has the molecular formula C9H19- and a molecular weight of 127.25 g/mol. Its IUPAC name is 2,5-dimethylheptane.

Molecular Properties

Compound Name2,5-dimethylheptane
PubChem CID90751376
Molecular FormulaC9H19-
Molecular Weight127.25 g/mol
Exact Mass127.15
IUPAC Name2,5-dimethylheptane
SMILESCCC(C)[CH-]CC(C)C
InChIInChI=1S/C9H19/c1-5-9(4)7-6-8(2)3/h7-9H,5-6H2,1-4H3/q-1
InChIKeyCEEGUQILYPWHIQ-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-methylbutane
CID 158117812
2-methylbutane
CID 159175971
2-methylbutane;yttrium
CID 157105537
2-methylbutane;nickel
CID 159021520
carbanide;3-methylpentane;zirconium(3+)
CID 23519259
ethane;3-methylpentane;tungsten(2+)
CID 161154116
bis(2,6-dimethylheptane);platinum
CID 160701754
3-methylhexane;neptunium;2-nitrosopropane
CID 163446837
1-methoxy-2-methylbutane
CID 123433136
bis(2,3-dimethylpentane);tetrakis(2-methylbutane)
CID 158387932
CID 164983427
CID 164983427
ethyl-dimethyl-(5-methylhexyl)phosphanium
CID 90936970

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylheptane?
The IUPAC name of 2,5-dimethylheptane (CID 90751376) is 2,5-dimethylheptane.
What is the SMILES notation for 2,5-dimethylheptane?
The canonical SMILES for 2,5-dimethylheptane is CCC(C)[CH-]CC(C)C.
What is the InChIKey of 2,5-dimethylheptane?
The InChIKey is CEEGUQILYPWHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19/c1-5-9(4)7-6-8(2)3/h7-9H,5-6H2,1-4H3/q-1.
What are the key properties of 2,5-dimethylheptane?
2,5-dimethylheptane has a molecular weight of 127.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylheptane is sourced from PubChem (CID 90751376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).