3-methylheptane

C8H18 — CID 11519

IUPAC3-methylheptane
SMILESCCCCC(C)CC
InChIInChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
InChIKeyLAIUFBWHERIJIH-UHFFFAOYSA-N
MW114.23 g/mol
LogP3.22
Rot. Bonds4

About 3-methylheptane

3-methylheptane (PubChem CID 11519) has the molecular formula C8H18 and a molecular weight of 114.23 g/mol. Its IUPAC name is 3-methylheptane.

Molecular Properties

Compound Name3-methylheptane
PubChem CID11519
Molecular FormulaC8H18
Molecular Weight114.23 g/mol
Exact Mass114.14
IUPAC Name3-methylheptane
SMILESCCCCC(C)CC
InChIInChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3
InChIKeyLAIUFBWHERIJIH-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.23
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

Butylcyclohexane
CID 15506
2-Methylheptane
CID 11594
2-Methyldecane
CID 23415
3-Methylhexane
CID 11507
2,4-Dimethylhexane
CID 11511
Ethylcyclohexane
CID 15504
2-Methyloctane
CID 18591
2,3,4-Trimethylpentane
CID 11269
2,3-Dimethylhexane
CID 11447
4-Methylheptane
CID 11512
2-Methylundecane
CID 23459
Farnesane
CID 19773

Frequently Asked Questions

What is the IUPAC name of 3-methylheptane?
The IUPAC name of 3-methylheptane (CID 11519) is 3-methylheptane.
What is the SMILES notation for 3-methylheptane?
The canonical SMILES for 3-methylheptane is CCCCC(C)CC.
What is the InChIKey of 3-methylheptane?
The InChIKey is LAIUFBWHERIJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3.
What are the key properties of 3-methylheptane?
3-methylheptane has a molecular weight of 114.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylheptane is sourced from PubChem (CID 11519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).