3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one

C12H24O2 — CID 71395473

IUPAC3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one
SMILESCCCC(=O)C(CC)COC(C)(C)C
InChIInChI=1S/C12H24O2/c1-6-8-11(13)10(7-2)9-14-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyKAISWQFSHBRIQL-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.20
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one

3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one (PubChem CID 71395473) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one
PubChem CID71395473
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one
SMILESCCCC(=O)C(CC)COC(C)(C)C
InChIInChI=1S/C12H24O2/c1-6-8-11(13)10(7-2)9-14-12(3,4)5/h10H,6-9H2,1-5H3
InChIKeyKAISWQFSHBRIQL-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethylundecan-4-one
CID 11687075
5-ethyl-7-methyloctan-4-one
CID 139477338
3-(methylaminomethyl)heptan-4-one
CID 116923839
1-methylsulfanyl-2-(methylsulfanylmethyl)hexan-3-one
CID 91315702
diethyl 3-butanoylpentanedioate
CID 176850619
5-ethylpentadecan-6-one
CID 114966402
4-ethyl-1-propoxyhexan-3-one
CID 105117422
6-ethyl-2-methoxy-2-methyldecan-5-one
CID 103024705
ethyl 3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 546410
3-(1,2,4-triazol-4-ylmethyl)heptan-4-one
CID 142233781
3-ethoxy-5-ethyl-2,2-dimethylheptan-4-one
CID 116709844
1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate
CID 91693532

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one (CID 71395473) is 3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one is CCCC(=O)C(CC)COC(C)(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one?
The InChIKey is KAISWQFSHBRIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-6-8-11(13)10(7-2)9-14-12(3,4)5/h10H,6-9H2,1-5H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one?
3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one has a molecular weight of 200.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxymethyl]heptan-4-one is sourced from PubChem (CID 71395473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).