2-methylheptane

C8H18 — CID 11594

IUPAC2-methylheptane
SMILESCCCCCC(C)C
InChIInChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
InChIKeyJVSWJIKNEAIKJW-UHFFFAOYSA-N
MW114.23 g/mol
LogP3.22
Rot. Bonds4

About 2-methylheptane

2-methylheptane (PubChem CID 11594) has the molecular formula C8H18 and a molecular weight of 114.23 g/mol. Its IUPAC name is 2-methylheptane.

Molecular Properties

Compound Name2-methylheptane
PubChem CID11594
Molecular FormulaC8H18
Molecular Weight114.23 g/mol
Exact Mass114.14
IUPAC Name2-methylheptane
SMILESCCCCCC(C)C
InChIInChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
InChIKeyJVSWJIKNEAIKJW-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

Computed Properties (RDKit)

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

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Related Compounds

2-Methyldecane
CID 23415
2,4-Dimethylhexane
CID 11511
2-Methyloctane
CID 18591
4-Methylheptane
CID 11512
3-Methylheptane
CID 11519
2-Methylundecane
CID 23459
Farnesane
CID 19773
3,4-Dimethylheptane
CID 13534
2,5-Dimethylhexane
CID 11592
4-Methyldecane
CID 17835
3-Methyldecane
CID 92239
2-Methylnonane
CID 13379

Frequently Asked Questions

What is the IUPAC name of 2-methylheptane?
The IUPAC name of 2-methylheptane (CID 11594) is 2-methylheptane.
What is the SMILES notation for 2-methylheptane?
The canonical SMILES for 2-methylheptane is CCCCCC(C)C.
What is the InChIKey of 2-methylheptane?
The InChIKey is JVSWJIKNEAIKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of 2-methylheptane?
2-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 2-methylheptane is sourced from PubChem (CID 11594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).