2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one

C22H34O3 — CID 168997700

IUPAC2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one
SMILESCCCCCC(C)C(=O)C1(c2ccc(OCCC(C)C)cc2)COC1
InChIInChI=1S/C22H34O3/c1-5-6-7-8-18(4)21(23)22(15-24-16-22)19-9-11-20(12-10-19)25-14-13-17(2)3/h9-12,17-18H,5-8,13-16H2,1-4H3
InChIKeyXHDFGMVZODPCQA-UHFFFAOYSA-N
MW346.51 g/mol
LogP5.16
Rot. Bonds11

About 2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one

2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one (PubChem CID 168997700) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one
PubChem CID168997700
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one
SMILESCCCCCC(C)C(=O)C1(c2ccc(OCCC(C)C)cc2)COC1
InChIInChI=1S/C22H34O3/c1-5-6-7-8-18(4)21(23)22(15-24-16-22)19-9-11-20(12-10-19)25-14-13-17(2)3/h9-12,17-18H,5-8,13-16H2,1-4H3
InChIKeyXHDFGMVZODPCQA-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxyphenyl)-N,N-dimethyloxetane-3-carboxamide
CID 170120450
4-butoxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4936465
N-[4-(3-methylbutoxy)phenyl]-4-pentoxybenzamide
CID 4949915
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
N'-heptanoyl-4-(3-methylbutoxy)benzohydrazide
CID 54789257
2-(4-butoxyanilino)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54820391
[4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945871
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
N-(4-butoxyphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100686987
2-[4-(3-methylbutoxy)phenyl]acetate
CID 6947053
1,4-dipentoxybenzene
CID 18314717
bis(4-butoxyphenyl) 2-methylbutanedioate
CID 139759305

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one?
The IUPAC name of 2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one (CID 168997700) is 2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one.
What is the SMILES notation for 2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one?
The canonical SMILES for 2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one is CCCCCC(C)C(=O)C1(c2ccc(OCCC(C)C)cc2)COC1.
What is the InChIKey of 2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one?
The InChIKey is XHDFGMVZODPCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-5-6-7-8-18(4)21(23)22(15-24-16-22)19-9-11-20(12-10-19)25-14-13-17(2)3/h9-12,17-18H,5-8,13-16H2,1-4H3.
What are the key properties of 2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one?
2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one has a molecular weight of 346.51 g/mol, XLogP of 5.16, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[4-(3-methylbutoxy)phenyl]oxetan-3-yl]heptan-1-one is sourced from PubChem (CID 168997700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).