10-O-(2-acetylphenyl) 1-O-heptyl decanedioate

C25H38O5 — CID 91729444

IUPAC10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1C(C)=O
InChIInChI=1S/C25H38O5/c1-3-4-5-10-15-20-29-24(27)18-11-8-6-7-9-12-19-25(28)30-23-17-14-13-16-22(23)21(2)26/h13-14,16-17H,3-12,15,18-20H2,1-2H3
InChIKeyXETZEZZSBBIDSC-UHFFFAOYSA-N
MW418.57 g/mol
LogP6.43
Rot. Bonds17

About 10-O-(2-acetylphenyl) 1-O-heptyl decanedioate

10-O-(2-acetylphenyl) 1-O-heptyl decanedioate (PubChem CID 91729444) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 10-O-(2-acetylphenyl) 1-O-heptyl decanedioate.

Molecular Properties

Compound Name10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
PubChem CID91729444
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name10-O-(2-acetylphenyl) 1-O-heptyl decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1C(C)=O
InChIInChI=1S/C25H38O5/c1-3-4-5-10-15-20-29-24(27)18-11-8-6-7-9-12-19-25(28)30-23-17-14-13-16-22(23)21(2)26/h13-14,16-17H,3-12,15,18-20H2,1-2H3
InChIKeyXETZEZZSBBIDSC-UHFFFAOYSA-N
XLogP6.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710435
heptyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710430
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
10-O-(2-propylphenyl) 1-O-undecyl decanedioate
CID 91715656
10-O-(2,3-dimethylphenyl) 1-O-tetradecyl decanedioate
CID 91711603
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
butyl 2-[2-(2-acetylphenoxy)-2-oxoethoxy]acetate
CID 91710355
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-(2-aminoacetyl)phenyl] nonanoate
CID 18971010

Frequently Asked Questions

What is the IUPAC name of 10-O-(2-acetylphenyl) 1-O-heptyl decanedioate?
The IUPAC name of 10-O-(2-acetylphenyl) 1-O-heptyl decanedioate (CID 91729444) is 10-O-(2-acetylphenyl) 1-O-heptyl decanedioate.
What is the SMILES notation for 10-O-(2-acetylphenyl) 1-O-heptyl decanedioate?
The canonical SMILES for 10-O-(2-acetylphenyl) 1-O-heptyl decanedioate is CCCCCCCOC(=O)CCCCCCCCC(=O)Oc1ccccc1C(C)=O.
What is the InChIKey of 10-O-(2-acetylphenyl) 1-O-heptyl decanedioate?
The InChIKey is XETZEZZSBBIDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-3-4-5-10-15-20-29-24(27)18-11-8-6-7-9-12-19-25(28)30-23-17-14-13-16-22(23)21(2)26/h13-14,16-17H,3-12,15,18-20H2,1-2H3.
What are the key properties of 10-O-(2-acetylphenyl) 1-O-heptyl decanedioate?
10-O-(2-acetylphenyl) 1-O-heptyl decanedioate has a molecular weight of 418.57 g/mol, XLogP of 6.43, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-(2-acetylphenyl) 1-O-heptyl decanedioate is sourced from PubChem (CID 91729444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).