3,4-dimethylheptane

C9H20 — CID 13534

IUPAC3,4-dimethylheptane
SMILESCCCC(C)C(C)CC
InChIInChI=1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3
InChIKeyMAKRYGRRIKSDES-UHFFFAOYSA-N
MW128.26 g/mol
LogP3.47
Rot. Bonds4

About 3,4-dimethylheptane

3,4-dimethylheptane (PubChem CID 13534) has the molecular formula C9H20 and a molecular weight of 128.26 g/mol. Its IUPAC name is 3,4-dimethylheptane.

Molecular Properties

Compound Name3,4-dimethylheptane
PubChem CID13534
Molecular FormulaC9H20
Molecular Weight128.26 g/mol
Exact Mass128.16
IUPAC Name3,4-dimethylheptane
SMILESCCCC(C)C(C)CC
InChIInChI=1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3
InChIKeyMAKRYGRRIKSDES-UHFFFAOYSA-N
XLogP3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylheptane?
The IUPAC name of 3,4-dimethylheptane (CID 13534) is 3,4-dimethylheptane.
What is the SMILES notation for 3,4-dimethylheptane?
The canonical SMILES for 3,4-dimethylheptane is CCCC(C)C(C)CC.
What is the InChIKey of 3,4-dimethylheptane?
The InChIKey is MAKRYGRRIKSDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of 3,4-dimethylheptane?
3,4-dimethylheptane has a molecular weight of 128.26 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylheptane is sourced from PubChem (CID 13534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).