1-(3-methylbutoxy)heptan-4-one

C12H24O2 — CID 61484387

IUPAC1-(3-methylbutoxy)heptan-4-one
SMILESCCCC(=O)CCCOCCC(C)C
InChIInChI=1S/C12H24O2/c1-4-6-12(13)7-5-9-14-10-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeyZHPSDQDADLKEJJ-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.20
Rot. Bonds9

About 1-(3-methylbutoxy)heptan-4-one

1-(3-methylbutoxy)heptan-4-one (PubChem CID 61484387) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is 1-(3-methylbutoxy)heptan-4-one.

Molecular Properties

Compound Name1-(3-methylbutoxy)heptan-4-one
PubChem CID61484387
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Name1-(3-methylbutoxy)heptan-4-one
SMILESCCCC(=O)CCCOCCC(C)C
InChIInChI=1S/C12H24O2/c1-4-6-12(13)7-5-9-14-10-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeyZHPSDQDADLKEJJ-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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

Computed Properties (RDKit)

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

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Related Compounds

14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
CID 163560833
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one
CID 148918739
6-(3-methylbutoxy)-1-propan-2-yloxyhexan-3-one;3-methyl-1-propan-2-yloxybutane
CID 162169211
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
propyl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121470462
1-(2,2,2-trifluoroethoxy)heptan-4-one
CID 61490504
tetradecyl 4-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]butanoate
CID 121469489
tetradecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470060
hexadecyl 4-[2-(3-methylbutoxy)ethoxy]butanoate
CID 121470078
1-[2-(2-butoxyethoxy)ethoxy]-3-methylbutane
CID 88620736
propan-2-yl 4-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]butanoate
CID 121469653
6-methyl-1-[2-[2-(6-methyl-4-oxoheptoxy)ethoxy]ethoxy]heptan-4-one
CID 158471590

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutoxy)heptan-4-one?
The IUPAC name of 1-(3-methylbutoxy)heptan-4-one (CID 61484387) is 1-(3-methylbutoxy)heptan-4-one.
What is the SMILES notation for 1-(3-methylbutoxy)heptan-4-one?
The canonical SMILES for 1-(3-methylbutoxy)heptan-4-one is CCCC(=O)CCCOCCC(C)C.
What is the InChIKey of 1-(3-methylbutoxy)heptan-4-one?
The InChIKey is ZHPSDQDADLKEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2/c1-4-6-12(13)7-5-9-14-10-8-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 1-(3-methylbutoxy)heptan-4-one?
1-(3-methylbutoxy)heptan-4-one has a molecular weight of 200.32 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutoxy)heptan-4-one is sourced from PubChem (CID 61484387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).