6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate

C17H18O8 — CID 102078608

IUPAC6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate
SMILESCC(=O)OC(=O)CCCCC(=O)Oc1ccc(C(=O)OC(C)=O)cc1
InChIInChI=1S/C17H18O8/c1-11(18)23-15(20)5-3-4-6-16(21)25-14-9-7-13(8-10-14)17(22)24-12(2)19/h7-10H,3-6H2,1-2H3
InChIKeyCZZHYRJFGLLJKI-UHFFFAOYSA-N
MW350.32 g/mol
LogP1.95
Rot. Bonds7

About 6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate

6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate (PubChem CID 102078608) has the molecular formula C17H18O8 and a molecular weight of 350.32 g/mol. Its IUPAC name is 6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate.

Molecular Properties

Compound Name6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate
PubChem CID102078608
Molecular FormulaC17H18O8
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Name6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate
SMILESCC(=O)OC(=O)CCCCC(=O)Oc1ccc(C(=O)OC(C)=O)cc1
InChIInChI=1S/C17H18O8/c1-11(18)23-15(20)5-3-4-6-16(21)25-14-9-7-13(8-10-14)17(22)24-12(2)19/h7-10H,3-6H2,1-2H3
InChIKeyCZZHYRJFGLLJKI-UHFFFAOYSA-N
XLogP1.95
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) hexanoate
CID 12627444
bis(4-methylphenyl) hexanedioate
CID 521615
bis[4-(4-phenylphenoxy)carbonylphenyl] undecanedioate
CID 100930737
bis(4-methoxyphenyl) octanedioate
CID 89115465
[4-(6-methoxyhexanoyloxy)phenyl] 4-methoxybenzoate
CID 20730702
propan-2-yl 4-(5-chloropentanoyloxy)benzoate
CID 69126414
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
propan-2-yl 4-pentanoyloxybenzoate
CID 91478566
8-[4-(7-carboxyheptanoyloxycarbonyl)benzoyl]oxy-8-oxooctanoic acid
CID 175520890
4-pentanoyloxybenzoic acid
CID 22756882
propan-2-yl 4-(4-chlorobutanoyloxy)benzoate
CID 69126293

Frequently Asked Questions

What is the IUPAC name of 6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate?
The IUPAC name of 6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate (CID 102078608) is 6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate.
What is the SMILES notation for 6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate?
The canonical SMILES for 6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate is CC(=O)OC(=O)CCCCC(=O)Oc1ccc(C(=O)OC(C)=O)cc1.
What is the InChIKey of 6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate?
The InChIKey is CZZHYRJFGLLJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O8/c1-11(18)23-15(20)5-3-4-6-16(21)25-14-9-7-13(8-10-14)17(22)24-12(2)19/h7-10H,3-6H2,1-2H3.
What are the key properties of 6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate?
6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate has a molecular weight of 350.32 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-acetyl 1-O-(4-acetyloxycarbonylphenyl) hexanedioate is sourced from PubChem (CID 102078608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).