1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

C31H44O4 — CID 15521394

IUPAC1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C31H44O4/c1-11-31(12-2,23-13-15-25(21(3)17-23)34-19-27(32)29(5,6)7)24-14-16-26(22(4)18-24)35-20-28(33)30(8,9)10/h13-18H,11-12,19-20H2,1-10H3
InChIKeyWBLVHHHWMJPSGY-UHFFFAOYSA-N
MW480.69 g/mol
LogP7.40
Rot. Bonds10

About 1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (PubChem CID 15521394) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is 1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
PubChem CID15521394
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
SMILESCCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C31H44O4/c1-11-31(12-2,23-13-15-25(21(3)17-23)34-19-27(32)29(5,6)7)24-14-16-26(22(4)18-24)35-20-28(33)30(8,9)10/h13-18H,11-12,19-20H2,1-10H3
InChIKeyWBLVHHHWMJPSGY-UHFFFAOYSA-N
XLogP7.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (CID 15521394) is 1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of 1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
The InChIKey is WBLVHHHWMJPSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-11-31(12-2,23-13-15-25(21(3)17-23)34-19-27(32)29(5,6)7)24-14-16-26(22(4)18-24)35-20-28(33)30(8,9)10/h13-18H,11-12,19-20H2,1-10H3.
What are the key properties of 1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?
1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 480.69 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 15521394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).