1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione

C35H38O8 — CID 175530623

IUPAC1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione
SMILESCCCCCCCCCC(=O)CC(=O)c1ccccc1.O=C(CC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H26O2.C17H12O6/c1-2-3-4-5-6-7-11-14-17(19)15-18(20)16-12-9-8-10-13-16;18-12(10-1-3-14-16(5-10)22-8-20-14)7-13(19)11-2-4-15-17(6-11)23-9-21-15/h8-10,12-13H,2-7,11,14-15H2,1H3;1-6H,7-9H2
InChIKeyLMFKURVWGOYLLC-UHFFFAOYSA-N
MW586.68 g/mol
LogP7.57
Rot. Bonds15

About 1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione

1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione (PubChem CID 175530623) has the molecular formula C35H38O8 and a molecular weight of 586.68 g/mol. Its IUPAC name is 1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione
PubChem CID175530623
Molecular FormulaC35H38O8
Molecular Weight586.68 g/mol
Exact Mass586.26
IUPAC Name1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione
SMILESCCCCCCCCCC(=O)CC(=O)c1ccccc1.O=C(CC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H26O2.C17H12O6/c1-2-3-4-5-6-7-11-14-17(19)15-18(20)16-12-9-8-10-13-16;18-12(10-1-3-14-16(5-10)22-8-20-14)7-13(19)11-2-4-15-17(6-11)23-9-21-15/h8-10,12-13H,2-7,11,14-15H2,1H3;1-6H,7-9H2
InChIKeyLMFKURVWGOYLLC-UHFFFAOYSA-N
XLogP7.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 57.57
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'}

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Related Compounds

1-[4-(3-oxononanoyl)phenyl]nonane-1,3-dione
CID 101015760
1-(1,3-benzodioxol-5-yl)-5-ethoxypentane-1,3-dione
CID 43321491
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
1-phenyl-3-sulfanylidenetetradecan-1-one
CID 23346878
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
1,8-diphenyloctane-1,3,8-trione
CID 140639735
1-phenylheptadecan-1-one
CID 577626
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
7-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]-7-oxoheptanoic acid
CID 168989865
1-(1,3-benzodioxol-5-yl)-2-[butyl(cyclopropyl)amino]ethanone
CID 61445343
1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione?
The IUPAC name of 1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione (CID 175530623) is 1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione.
What is the SMILES notation for 1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione?
The canonical SMILES for 1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione is CCCCCCCCCC(=O)CC(=O)c1ccccc1.O=C(CC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione?
The InChIKey is LMFKURVWGOYLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2.C17H12O6/c1-2-3-4-5-6-7-11-14-17(19)15-18(20)16-12-9-8-10-13-16;18-12(10-1-3-14-16(5-10)22-8-20-14)7-13(19)11-2-4-15-17(6-11)23-9-21-15/h8-10,12-13H,2-7,11,14-15H2,1H3;1-6H,7-9H2.
What are the key properties of 1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione?
1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione has a molecular weight of 586.68 g/mol, XLogP of 7.57, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,3-benzodioxol-5-yl)propane-1,3-dione;1-phenyldodecane-1,3-dione is sourced from PubChem (CID 175530623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).