1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione

C53H88O7 — CID 102189036

IUPAC1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
SMILESCCCCCCCCCCOc1ccc(C(=O)CC(=O)c2cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCCCCCC
InChIInChI=1S/C53H88O7/c1-6-11-16-21-23-25-27-32-36-56-49-35-34-45(41-50(49)57-37-33-28-26-24-22-17-12-7-2)47(54)44-48(55)46-42-51(58-38-29-18-13-8-3)53(60-40-31-20-15-10-5)52(43-46)59-39-30-19-14-9-4/h34-35,41-43H,6-33,36-40,44H2,1-5H3
InChIKeyPFTAUNUJDOCAPZ-UHFFFAOYSA-N
MW837.28 g/mol
LogP16.06
Rot. Bonds42

About 1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione

1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione (PubChem CID 102189036) has the molecular formula C53H88O7 and a molecular weight of 837.28 g/mol. Its IUPAC name is 1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
PubChem CID102189036
Molecular FormulaC53H88O7
Molecular Weight837.28 g/mol
Exact Mass836.65
IUPAC Name1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione
SMILESCCCCCCCCCCOc1ccc(C(=O)CC(=O)c2cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCCCCCC
InChIInChI=1S/C53H88O7/c1-6-11-16-21-23-25-27-32-36-56-49-35-34-45(41-50(49)57-37-33-28-26-24-22-17-12-7-2)47(54)44-48(55)46-42-51(58-38-29-18-13-8-3)53(60-40-31-20-15-10-5)52(43-46)59-39-30-19-14-9-4/h34-35,41-43H,6-33,36-40,44H2,1-5H3
InChIKeyPFTAUNUJDOCAPZ-UHFFFAOYSA-N
XLogP16.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.28
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
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1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
lithium 3,4,5-trioctadecoxybenzoate
CID 101159278
3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
1-(4-butoxy-3-ethoxyphenyl)propan-1-one
CID 83952161
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione (CID 102189036) is 1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione is CCCCCCCCCCOc1ccc(C(=O)CC(=O)c2cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c2)cc1OCCCCCCCCCC.
What is the InChIKey of 1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione?
The InChIKey is PFTAUNUJDOCAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H88O7/c1-6-11-16-21-23-25-27-32-36-56-49-35-34-45(41-50(49)57-37-33-28-26-24-22-17-12-7-2)47(54)44-48(55)46-42-51(58-38-29-18-13-8-3)53(60-40-31-20-15-10-5)52(43-46)59-39-30-19-14-9-4/h34-35,41-43H,6-33,36-40,44H2,1-5H3.
What are the key properties of 1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione?
1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione has a molecular weight of 837.28 g/mol, XLogP of 16.06, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-didecoxyphenyl)-3-(3,4,5-trihexoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 102189036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).