ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate

C12H17ClO4 — CID 123181972

IUPACethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate
SMILESC=CC(Cl)=C(C)C1OC(C)OC1C(=O)OCC
InChIInChI=1S/C12H17ClO4/c1-5-9(13)7(3)10-11(12(14)15-6-2)17-8(4)16-10/h5,8,10-11H,1,6H2,2-4H3
InChIKeyGTVPNVILUSOZRQ-UHFFFAOYSA-N
MW260.72 g/mol
LogP2.38
Rot. Bonds4

About ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate

ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate (PubChem CID 123181972) has the molecular formula C12H17ClO4 and a molecular weight of 260.72 g/mol. Its IUPAC name is ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate
PubChem CID123181972
Molecular FormulaC12H17ClO4
Molecular Weight260.72 g/mol
Exact Mass260.08
IUPAC Nameethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate
SMILESC=CC(Cl)=C(C)C1OC(C)OC1C(=O)OCC
InChIInChI=1S/C12H17ClO4/c1-5-9(13)7(3)10-11(12(14)15-6-2)17-8(4)16-10/h5,8,10-11H,1,6H2,2-4H3
InChIKeyGTVPNVILUSOZRQ-UHFFFAOYSA-N
XLogP2.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-(2-chlorohepta-2,4-dien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 123333370
Ethyl 5-(2,4-dichlorohepta-2,4,6-trien-3-yl)-2,2-diethyl-1,3-dioxolane-4-carboxylate
CID 123349374
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 (5R)-2-methyl-5-(2-methylcyclohexa-1,3-dien-1-yl)-1,3-dioxolane-4-carboxylate
CID 163699933
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 (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 (5S)-5-[(Z)-but-2-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 176937357

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate (CID 123181972) is ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate is C=CC(Cl)=C(C)C1OC(C)OC1C(=O)OCC.
What is the InChIKey of ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate?
The InChIKey is GTVPNVILUSOZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO4/c1-5-9(13)7(3)10-11(12(14)15-6-2)17-8(4)16-10/h5,8,10-11H,1,6H2,2-4H3.
What are the key properties of ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate?
ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate has a molecular weight of 260.72 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloropenta-2,4-dien-2-yl)-2-methyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 123181972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).