2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one

C28H46O4 — CID 143152566

IUPAC2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one
SMILESC=CCC(CCCC(=O)C(C)(C)C)OC(C)(C)COCC(OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H46O4/c1-10-15-23(18-14-19-25(29)26(2,3)4)31-28(8,9)21-30-20-24(32-27(5,6)7)22-16-12-11-13-17-22/h10-13,16-17,23-24H,1,14-15,18-21H2,2-9H3
InChIKeyPSWGKXZANFEWIU-UHFFFAOYSA-N
MW446.67 g/mol
LogP7.08
Rot. Bonds14

About 2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one

2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one (PubChem CID 143152566) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one.

Molecular Properties

Compound Name2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one
PubChem CID143152566
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one
SMILESC=CCC(CCCC(=O)C(C)(C)C)OC(C)(C)COCC(OC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H46O4/c1-10-15-23(18-14-19-25(29)26(2,3)4)31-28(8,9)21-30-20-24(32-27(5,6)7)22-16-12-11-13-17-22/h10-13,16-17,23-24H,1,14-15,18-21H2,2-9H3
InChIKeyPSWGKXZANFEWIU-UHFFFAOYSA-N
XLogP7.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxydec-9-en-3-one
CID 89185612
2,2-dimethyl-4-[[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxymethyl]hept-6-en-3-one
CID 89227371
tert-butyl N-(1-phenylbut-3-enoxy)carbamate
CID 11173083
2-[(2-methylpropan-2-yl)oxy]-2-phenylethanamine
CID 58172290
1-phenylbut-3-enyl carbamate
CID 126509930
[(4R)-pentadec-1-en-4-yl] (2R)-2-acetyloxy-2-phenylacetate
CID 10001182
[oct-1-en-4-yloxy(diphenyl)methyl]benzene
CID 70568043
8-(benzenesulfonyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxy]octan-3-one
CID 163719465
2,2-dimethyl-7-(2-phenylphenyl)non-8-en-3-one
CID 102084613
2-[[8,8-dimethyl-7-oxo-3-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxo-5-phenylpentan-2-yl]oxynonanoyl]amino]-5-methoxybenzenesulfonic acid
CID 143152545
[(1R)-1-phenylbut-3-enyl] prop-2-enoate
CID 11195026
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one?
The IUPAC name of 2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one (CID 143152566) is 2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one.
What is the SMILES notation for 2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one?
The canonical SMILES for 2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one is C=CCC(CCCC(=O)C(C)(C)C)OC(C)(C)COCC(OC(C)(C)C)c1ccccc1.
What is the InChIKey of 2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one?
The InChIKey is PSWGKXZANFEWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-10-15-23(18-14-19-25(29)26(2,3)4)31-28(8,9)21-30-20-24(32-27(5,6)7)22-16-12-11-13-17-22/h10-13,16-17,23-24H,1,14-15,18-21H2,2-9H3.
What are the key properties of 2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one?
2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one has a molecular weight of 446.67 g/mol, XLogP of 7.08, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-[2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-phenylethoxy]propan-2-yl]oxydec-9-en-3-one is sourced from PubChem (CID 143152566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).