4-methylheptane

C16H36 — CID 91413347

IUPAC4-methylheptane
SMILESCCCC(C)CCC.CCCC(C)CCC
InChIInChI=1S/2C8H18/c2*1-4-6-8(3)7-5-2/h2*8H,4-7H2,1-3H3
InChIKeyWQYYJZATTQYFQF-UHFFFAOYSA-N
MW228.46 g/mol
LogP6.45
Rot. Bonds8

About 4-methylheptane

4-methylheptane (PubChem CID 91413347) has the molecular formula C16H36 and a molecular weight of 228.46 g/mol. Its IUPAC name is 4-methylheptane.

Molecular Properties

Compound Name4-methylheptane
PubChem CID91413347
Molecular FormulaC16H36
Molecular Weight228.46 g/mol
Exact Mass228.28
IUPAC Name4-methylheptane
SMILESCCCC(C)CCC.CCCC(C)CCC
InChIInChI=1S/2C8H18/c2*1-4-6-8(3)7-5-2/h2*8H,4-7H2,1-3H3
InChIKeyWQYYJZATTQYFQF-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.46
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-methylheptane
CID 11512
4-methylheptane;propane
CID 142171269
acetylene;4-methylheptane
CID 143164229
4-methylheptane;pentane
CID 142501546
(3R,6R)-3,6-dimethylnonane
CID 170848352
4-methyltritriacontane
CID 71346224
4,13-dimethylheptadecane
CID 6430494
(4S)-4-methyltridecane
CID 24884428
bis(3-methylhexyl)alumanylium
CID 90200144
3,6-dimethylnonane;ethane;3-methylpentane
CID 143978343
4,9-dimethylpentadecane
CID 123851930
(4R)-4-methyldecane
CID 57191620

Frequently Asked Questions

What is the IUPAC name of 4-methylheptane?
The IUPAC name of 4-methylheptane (CID 91413347) is 4-methylheptane.
What is the SMILES notation for 4-methylheptane?
The canonical SMILES for 4-methylheptane is CCCC(C)CCC.CCCC(C)CCC.
What is the InChIKey of 4-methylheptane?
The InChIKey is WQYYJZATTQYFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18/c2*1-4-6-8(3)7-5-2/h2*8H,4-7H2,1-3H3.
What are the key properties of 4-methylheptane?
4-methylheptane has a molecular weight of 228.46 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptane is sourced from PubChem (CID 91413347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).