4-methylheptan-4-yl acetate

C10H20O2 — CID 58165665

IUPAC4-methylheptan-4-yl acetate
SMILESCCCC(C)(CCC)OC(C)=O
InChIInChI=1S/C10H20O2/c1-5-7-10(4,8-6-2)12-9(3)11/h5-8H2,1-4H3
InChIKeyCQYFBPJDXBRRIK-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.91
Rot. Bonds5

About 4-methylheptan-4-yl acetate

4-methylheptan-4-yl acetate (PubChem CID 58165665) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-methylheptan-4-yl acetate.

Molecular Properties

Compound Name4-methylheptan-4-yl acetate
PubChem CID58165665
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4-methylheptan-4-yl acetate
SMILESCCCC(C)(CCC)OC(C)=O
InChIInChI=1S/C10H20O2/c1-5-7-10(4,8-6-2)12-9(3)11/h5-8H2,1-4H3
InChIKeyCQYFBPJDXBRRIK-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-methyl-1,7-ditritioheptan-4-yl) acetate
CID 163942343
(6-ethyl-4-methyldecan-4-yl) acetate
CID 87430361
CID 155716432
CID 155716432
4-methylheptan-4-yl pentanoate
CID 170214074
2,4-dimethyloctan-4-yl acetate
CID 13307726
(1-chloro-2-methylbutan-2-yl) acetate
CID 23269035
4-methylheptan-4-yl 2-methyl-2-propylhexanoate
CID 170297698
2-ethoxypropan-2-yl acetate
CID 19889183
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
3-(3-acetyloxyhexan-3-yldiazenyl)hexan-3-yl acetate
CID 154209711
3-methylnon-6-en-3-yl acetate
CID 131887994
5-propyldecan-5-yl acetate
CID 172855546

Frequently Asked Questions

What is the IUPAC name of 4-methylheptan-4-yl acetate?
The IUPAC name of 4-methylheptan-4-yl acetate (CID 58165665) is 4-methylheptan-4-yl acetate.
What is the SMILES notation for 4-methylheptan-4-yl acetate?
The canonical SMILES for 4-methylheptan-4-yl acetate is CCCC(C)(CCC)OC(C)=O.
What is the InChIKey of 4-methylheptan-4-yl acetate?
The InChIKey is CQYFBPJDXBRRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-7-10(4,8-6-2)12-9(3)11/h5-8H2,1-4H3.
What are the key properties of 4-methylheptan-4-yl acetate?
4-methylheptan-4-yl acetate has a molecular weight of 172.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptan-4-yl acetate is sourced from PubChem (CID 58165665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).