2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

C18H20O6 — CID 88924123

IUPAC2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESCC(C)(C)C(=O)OCOC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20O6/c1-18(2,3)17(20)24-12-23-16(19)7-5-4-6-13-8-9-14-15(10-13)22-11-21-14/h4-10H,11-12H2,1-3H3/b6-4+,7-5+
InChIKeyPMYARPSCUGFGCC-YDFGWWAZSA-N
MW332.35 g/mol
LogP3.07
Rot. Bonds5

About 2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (PubChem CID 88924123) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
PubChem CID88924123
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESCC(C)(C)C(=O)OCOC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20O6/c1-18(2,3)17(20)24-12-23-16(19)7-5-4-6-13-8-9-14-15(10-13)22-11-21-14/h4-10H,11-12H2,1-3H3/b6-4+,7-5+
InChIKeyPMYARPSCUGFGCC-YDFGWWAZSA-N
XLogP3.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-2-methylpropyl) (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 118579967
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 123527909
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-ethyl-N-propylpenta-2,4-dienamide
CID 90335471
[2-(dimethylamino)-1-phenylethyl] 5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 3051269
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
CID 88784314
1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one
CID 157257701
1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
CID 175364449
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (CID 88924123) is 2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is CC(C)(C)C(=O)OCOC(=O)/C=C/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The InChIKey is PMYARPSCUGFGCC-YDFGWWAZSA-N. The full InChI is InChI=1S/C18H20O6/c1-18(2,3)17(20)24-12-23-16(19)7-5-4-6-13-8-9-14-15(10-13)22-11-21-14/h4-10H,11-12H2,1-3H3/b6-4+,7-5+.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate has a molecular weight of 332.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is sourced from PubChem (CID 88924123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).