methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate

C16H25ClO4 — CID 123333370

IUPACmethyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
SMILESCCC=CC(=C(C)Cl)C1OC(CC)(CC)OC1C(=O)OC
InChIInChI=1S/C16H25ClO4/c1-6-9-10-12(11(4)17)13-14(15(18)19-5)21-16(7-2,8-3)20-13/h9-10,13-14H,6-8H2,1-5H3
InChIKeyQNSXYAXZMRBSOK-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.94
Rot. Bonds6

About methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate

methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate (PubChem CID 123333370) has the molecular formula C16H25ClO4 and a molecular weight of 316.83 g/mol. Its IUPAC name is methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
PubChem CID123333370
Molecular FormulaC16H25ClO4
Molecular Weight316.83 g/mol
Exact Mass316.14
IUPAC Namemethyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
SMILESCCC=CC(=C(C)Cl)C1OC(CC)(CC)OC1C(=O)OC
InChIInChI=1S/C16H25ClO4/c1-6-9-10-12(11(4)17)13-14(15(18)19-5)21-16(7-2,8-3)20-13/h9-10,13-14H,6-8H2,1-5H3
InChIKeyQNSXYAXZMRBSOK-UHFFFAOYSA-N
XLogP3.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 123181972
Ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 123349374
Methyl 5-(2-ethylidenepent-3-enyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 123690548
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
Ethyl 2-(2-chloro-6-ethylcyclohepta-1,3,5-trien-1-yl)-1,4-dioxaspiro[4.4]nonane-3-carboxylate
CID 137504590
2-[3-(2-Chlorocyclohepta-1,3,6-trien-1-yl)-1,4-dioxaspiro[4.4]nonan-2-yl]ethyl pentanoate
CID 137504591
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
methyl (2S,3R)-2-[(2Z,4Z)-6-chlorohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonane-3-carboxylate
CID 173790159
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 (4R,5S)-5-[(2Z,4Z)-3-chloro-2-methylhepta-2,4-dien-6-ynyl]-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 173790161

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate (CID 123333370) is methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate is CCC=CC(=C(C)Cl)C1OC(CC)(CC)OC1C(=O)OC.
What is the InChIKey of methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is QNSXYAXZMRBSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO4/c1-6-9-10-12(11(4)17)13-14(15(18)19-5)21-16(7-2,8-3)20-13/h9-10,13-14H,6-8H2,1-5H3.
What are the key properties of methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate?
methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 316.83 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 123333370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).