ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate

C17H24Cl2O4 — CID 123349374

IUPACethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
SMILESC=CC=C(Cl)C(=C(C)Cl)C1OC(CC)(CC)OC1C(=O)OCC
InChIInChI=1S/C17H24Cl2O4/c1-6-10-12(19)13(11(5)18)14-15(16(20)21-9-4)23-17(7-2,8-3)22-14/h6,10,14-15H,1,7-9H2,2-5H3
InChIKeyJQZBAHVVNCPBNO-UHFFFAOYSA-N
MW363.28 g/mol
LogP4.67
Rot. Bonds7

About ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate

ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate (PubChem CID 123349374) has the molecular formula C17H24Cl2O4 and a molecular weight of 363.28 g/mol. Its IUPAC name is ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
PubChem CID123349374
Molecular FormulaC17H24Cl2O4
Molecular Weight363.28 g/mol
Exact Mass362.11
IUPAC Nameethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
SMILESC=CC=C(Cl)C(=C(C)Cl)C1OC(CC)(CC)OC1C(=O)OCC
InChIInChI=1S/C17H24Cl2O4/c1-6-10-12(19)13(11(5)18)14-15(16(20)21-9-4)23-17(7-2,8-3)22-14/h6,10,14-15H,1,7-9H2,2-5H3
InChIKeyJQZBAHVVNCPBNO-UHFFFAOYSA-N
XLogP4.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 123181972
Methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 123333370
Methyl 2,2-dimethyl-5-(2-methylhexa-2,4-dien-3-yl)-1,3-dioxolane-4-carboxylate
CID 123817133
ethyl 5-[(2Z,4Z,6E)-3-chloronona-2,4,6-trien-2-yl]-2-methyl-1,3-dioxolane-4-carboxylate
CID 137504475
methyl 2-methyl-5-[(3E,5Z)-3-methylnona-3,5-dien-7-yn-4-yl]-1,3-dioxolane-4-carboxylate
CID 137504621
methyl (4R,5S)-5-(2,4-dichlorocyclohepta-1,3-dien-6-yn-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 163913824
ethyl (4S,5R)-5-(2,6-dichlorocyclohexa-1,3-dien-1-yl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 173790152
methyl (4R,5S)-5-[(3Z,5E)-4,6-dichlorohepta-1,3,5-trien-3-yl]-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 173790160
methyl (4S,5R)-5-(2,4-dichlorocyclohexa-1,3-dien-1-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 173790166
methyl (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 176937357
ethyl (3S)-3-[(E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-2-enoxy]hex-5-enoate
CID 60203594

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate (CID 123349374) is ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate is C=CC=C(Cl)C(=C(C)Cl)C1OC(CC)(CC)OC1C(=O)OCC.
What is the InChIKey of ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is JQZBAHVVNCPBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2O4/c1-6-10-12(19)13(11(5)18)14-15(16(20)21-9-4)23-17(7-2,8-3)22-14/h6,10,14-15H,1,7-9H2,2-5H3.
What are the key properties of ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 363.28 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 123349374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).