3-methylhexane

C7H16 — CID 11507

IUPAC3-methylhexane
SMILESCCCC(C)CC
InChIInChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyVLJXXKKOSFGPHI-UHFFFAOYSA-N
MW100.20 g/mol
LogP2.83
Rot. Bonds3

About 3-methylhexane

3-methylhexane (PubChem CID 11507) has the molecular formula C7H16 and a molecular weight of 100.20 g/mol. Its IUPAC name is 3-methylhexane.

Molecular Properties

Compound Name3-methylhexane
PubChem CID11507
Molecular FormulaC7H16
Molecular Weight100.20 g/mol
Exact Mass100.13
IUPAC Name3-methylhexane
SMILESCCCC(C)CC
InChIInChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyVLJXXKKOSFGPHI-UHFFFAOYSA-N
XLogP2.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.20
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-Methylhexane
CID 11582
2,4-Dimethylhexane
CID 11511
2,4-Dimethylpentane
CID 7907
4-Methylheptane
CID 11512
3-Methylheptane
CID 11519
3,4-Dimethylheptane
CID 13534
2,3-Dimethylpentane
CID 11260
3,4-Dimethylhexane
CID 11412
2,3-Dimethylhexane
CID 11447
2,5-Dimethylhexane
CID 11592
3-Ethylpentane
CID 12048
2,3,4-Trimethylhexane
CID 13533

Frequently Asked Questions

What is the IUPAC name of 3-methylhexane?
The IUPAC name of 3-methylhexane (CID 11507) is 3-methylhexane.
What is the SMILES notation for 3-methylhexane?
The canonical SMILES for 3-methylhexane is CCCC(C)CC.
What is the InChIKey of 3-methylhexane?
The InChIKey is VLJXXKKOSFGPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3.
What are the key properties of 3-methylhexane?
3-methylhexane has a molecular weight of 100.20 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexane is sourced from PubChem (CID 11507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).