bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane

C32H50O3 — CID 142037298

IUPACbis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane
SMILESC=C/C(C)=C\C=C(/C)Oc1ccc(C)c(C)c1.CC.CC(=O)C1CC1(C)C.CC(=O)C1CC1(C)C
InChIInChI=1S/C16H20O.2C7H12O.C2H6/c1-6-12(2)7-9-15(5)17-16-10-8-13(3)14(4)11-16;2*1-5(8)6-4-7(6,2)3;1-2/h6-11H,1H2,2-5H3;2*6H,4H2,1-3H3;1-2H3/b12-7-,15-9+;;;
InChIKeyWOHCQGCDWMXHPB-NJJOPLBLSA-N
MW482.75 g/mol
LogP8.99
Rot. Bonds6

About bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane

bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane (PubChem CID 142037298) has the molecular formula C32H50O3 and a molecular weight of 482.75 g/mol. Its IUPAC name is bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane.

Molecular Properties

Compound Namebis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane
PubChem CID142037298
Molecular FormulaC32H50O3
Molecular Weight482.75 g/mol
Exact Mass482.38
IUPAC Namebis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane
SMILESC=C/C(C)=C\C=C(/C)Oc1ccc(C)c(C)c1.CC.CC(=O)C1CC1(C)C.CC(=O)C1CC1(C)C
InChIInChI=1S/C16H20O.2C7H12O.C2H6/c1-6-12(2)7-9-15(5)17-16-10-8-13(3)14(4)11-16;2*1-5(8)6-4-7(6,2)3;1-2/h6-11H,1H2,2-5H3;2*6H,4H2,1-3H3;1-2H3/b12-7-,15-9+;;;
InChIKeyWOHCQGCDWMXHPB-NJJOPLBLSA-N
XLogP8.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxyphenol
CID 169209301
4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]oxy-1,2-dimethylbenzene
CID 167001306
1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]benzene;ethane
CID 177145021
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-1,2-dimethylbenzene
CID 143523190
(3,4-dimethylphenyl) N-ethenylcarbamate
CID 71409278
N-methylacetamide;4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypyridine
CID 142867351
(3,4-dimethylphenyl) ethyl carbonate
CID 19704470
1-methyl-4-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]oxybenzene
CID 167286021
4-[(1E,3Z)-3,4-dimethylhexa-1,3,5-trienoxy]-1,2-dimethylbenzene
CID 170928678
N-(3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 142139322
1,2-dimethyl-4-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxybenzene
CID 143190699
ethane;ethene;1-methyl-4-[(2E)-penta-2,4-dien-2-yl]oxybenzene
CID 177026748

Frequently Asked Questions

What is the IUPAC name of bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane?
The IUPAC name of bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane (CID 142037298) is bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane.
What is the SMILES notation for bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane?
The canonical SMILES for bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane is C=C/C(C)=C\C=C(/C)Oc1ccc(C)c(C)c1.CC.CC(=O)C1CC1(C)C.CC(=O)C1CC1(C)C.
What is the InChIKey of bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane?
The InChIKey is WOHCQGCDWMXHPB-NJJOPLBLSA-N. The full InChI is InChI=1S/C16H20O.2C7H12O.C2H6/c1-6-12(2)7-9-15(5)17-16-10-8-13(3)14(4)11-16;2*1-5(8)6-4-7(6,2)3;1-2/h6-11H,1H2,2-5H3;2*6H,4H2,1-3H3;1-2H3/b12-7-,15-9+;;;.
What are the key properties of bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane?
bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane has a molecular weight of 482.75 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2,2-dimethylcyclopropyl)ethanone);1,2-dimethyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxybenzene;ethane is sourced from PubChem (CID 142037298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).