4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane

C16H25ClO3 — CID 123763070

IUPAC4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane
SMILESC=CC(Cl)=C(C)CC1OC(CC)(CC)OC1C(=C)OC
InChIInChI=1S/C16H25ClO3/c1-7-13(17)11(4)10-14-15(12(5)18-6)20-16(8-2,9-3)19-14/h7,14-15H,1,5,8-10H2,2-4,6H3
InChIKeyNWHYJJBPRMXCIF-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.54
Rot. Bonds7

About 4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane

4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane (PubChem CID 123763070) has the molecular formula C16H25ClO3 and a molecular weight of 300.83 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane.

Molecular Properties

Compound Name4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane
PubChem CID123763070
Molecular FormulaC16H25ClO3
Molecular Weight300.83 g/mol
Exact Mass300.15
IUPAC Name4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane
SMILESC=CC(Cl)=C(C)CC1OC(CC)(CC)OC1C(=C)OC
InChIInChI=1S/C16H25ClO3/c1-7-13(17)11(4)10-14-15(12(5)18-6)20-16(8-2,9-3)19-14/h7,14-15H,1,5,8-10H2,2-4,6H3
InChIKeyNWHYJJBPRMXCIF-UHFFFAOYSA-N
XLogP4.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane?
The IUPAC name of 4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane (CID 123763070) is 4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane.
What is the SMILES notation for 4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane?
The canonical SMILES for 4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane is C=CC(Cl)=C(C)CC1OC(CC)(CC)OC1C(=C)OC.
What is the InChIKey of 4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane?
The InChIKey is NWHYJJBPRMXCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3/c1-7-13(17)11(4)10-14-15(12(5)18-6)20-16(8-2,9-3)19-14/h7,14-15H,1,5,8-10H2,2-4,6H3.
What are the key properties of 4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane?
4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane has a molecular weight of 300.83 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpenta-2,4-dienyl)-2,2-diethyl-5-(1-methoxyethenyl)-1,3-dioxolane is sourced from PubChem (CID 123763070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).