2,5-dimethylheptane

C9H19- — CID 90756934

IUPAC2,5-dimethylheptane
SMILES[CH2-]CC(C)CCC(C)C
InChIInChI=1S/C9H19/c1-5-9(4)7-6-8(2)3/h8-9H,1,5-7H2,2-4H3/q-1
InChIKeyJGBJSIZWUDTLDR-UHFFFAOYSA-N
MW127.25 g/mol
LogP3.28
Rot. Bonds4

About 2,5-dimethylheptane

2,5-dimethylheptane (PubChem CID 90756934) 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 CID90756934
Molecular FormulaC9H19-
Molecular Weight127.25 g/mol
Exact Mass127.15
IUPAC Name2,5-dimethylheptane
SMILES[CH2-]CC(C)CCC(C)C
InChIInChI=1S/C9H19/c1-5-9(4)7-6-8(2)3/h8-9H,1,5-7H2,2-4H3/q-1
InChIKeyJGBJSIZWUDTLDR-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

2,5-dimethylhexane;2,4-dimethylpentane;2-methylpropane
CID 158252913
ethane;2-methylpropane;propane;2,4,7-trimethyloctane
CID 144533739
curium;3-methylheptane
CID 59030306
2,5-dimethylheptane;propane
CID 145235091
2,5,9,13-tetramethyltetradecane
CID 58292409
bis(2-methylbutane);yttrium
CID 140616958
bis(2,5-dimethylhexyl)phosphane
CID 155095362
N-(2,5-dimethylhexyl)-2,5-dimethylhexan-1-amine
CID 19083274
zinc bis(2-methylpentane)
CID 11481754
2-methylpentane;rubidium(1+)
CID 163579122
3,7-dimethyl-5-(2-methylbutyl)nonane;tris(yttrium)
CID 58697885
5-methylhexane-2-thiol
CID 43124113

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylheptane?
The IUPAC name of 2,5-dimethylheptane (CID 90756934) is 2,5-dimethylheptane.
What is the SMILES notation for 2,5-dimethylheptane?
The canonical SMILES for 2,5-dimethylheptane is [CH2-]CC(C)CCC(C)C.
What is the InChIKey of 2,5-dimethylheptane?
The InChIKey is JGBJSIZWUDTLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19/c1-5-9(4)7-6-8(2)3/h8-9H,1,5-7H2,2-4H3/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 90756934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).