1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate

C18H24O5 — CID 91709250

IUPAC1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCC(=O)c1ccc(OC(=O)CCCC(=O)OC(C)C(C)C)cc1
InChIInChI=1S/C18H24O5/c1-12(2)14(4)22-17(20)6-5-7-18(21)23-16-10-8-15(9-11-16)13(3)19/h8-12,14H,5-7H2,1-4H3
InChIKeyLZRURGZOQLFHNP-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.55
Rot. Bonds8

About 1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate

1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate (PubChem CID 91709250) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
PubChem CID91709250
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
SMILESCC(=O)c1ccc(OC(=O)CCCC(=O)OC(C)C(C)C)cc1
InChIInChI=1S/C18H24O5/c1-12(2)14(4)22-17(20)6-5-7-18(21)23-16-10-8-15(9-11-16)13(3)19/h8-12,14H,5-7H2,1-4H3
InChIKeyLZRURGZOQLFHNP-UHFFFAOYSA-N
XLogP3.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-(4-cyanophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709134
(4-acetylphenyl) hexanoate
CID 12627444
1-O-(3-chlorophenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91709174
1-O-(3-ethylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate
CID 91711379
5-O-(4-acetylphenyl) 1-O-tetradecyl pentanedioate
CID 91707426
5-O-(4-acetylphenyl) 1-O-(8-chlorooctyl) pentanedioate
CID 91707441
(4-acetylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072458
5-O-(4-acetylphenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706049
propan-2-yl 4-pentanoyloxybenzoate
CID 91478566
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
propan-2-yl 4-(4-chlorobutanoyloxy)benzoate
CID 69126293
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The IUPAC name of 1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate (CID 91709250) is 1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate is CC(=O)c1ccc(OC(=O)CCCC(=O)OC(C)C(C)C)cc1.
What is the InChIKey of 1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
The InChIKey is LZRURGZOQLFHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5/c1-12(2)14(4)22-17(20)6-5-7-18(21)23-16-10-8-15(9-11-16)13(3)19/h8-12,14H,5-7H2,1-4H3.
What are the key properties of 1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate?
1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate has a molecular weight of 320.38 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-acetylphenyl) 5-O-(3-methylbutan-2-yl) pentanedioate is sourced from PubChem (CID 91709250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).