3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane

C16H28O3 — CID 161211435

IUPAC3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane
SMILESC=CCC(C)C(C)=O.C=CCC(C)C1(C)OCCO1
InChIInChI=1S/C9H16O2.C7H12O/c1-4-5-8(2)9(3)10-6-7-11-9;1-4-5-6(2)7(3)8/h4,8H,1,5-7H2,2-3H3;4,6H,1,5H2,2-3H3
InChIKeyUWHAXTFQCIGRJA-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.75
Rot. Bonds6

About 3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane

3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane (PubChem CID 161211435) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane.

Molecular Properties

Compound Name3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane
PubChem CID161211435
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane
SMILESC=CCC(C)C(C)=O.C=CCC(C)C1(C)OCCO1
InChIInChI=1S/C9H16O2.C7H12O/c1-4-5-8(2)9(3)10-6-7-11-9;1-4-5-6(2)7(3)8/h4,8H,1,5-7H2,2-3H3;4,6H,1,5H2,2-3H3
InChIKeyUWHAXTFQCIGRJA-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane?
The IUPAC name of 3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane (CID 161211435) is 3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane.
What is the SMILES notation for 3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane?
The canonical SMILES for 3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane is C=CCC(C)C(C)=O.C=CCC(C)C1(C)OCCO1.
What is the InChIKey of 3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane?
The InChIKey is UWHAXTFQCIGRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C7H12O/c1-4-5-8(2)9(3)10-6-7-11-9;1-4-5-6(2)7(3)8/h4,8H,1,5-7H2,2-3H3;4,6H,1,5H2,2-3H3.
What are the key properties of 3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane?
3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane has a molecular weight of 268.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhex-5-en-2-one;2-methyl-2-pent-4-en-2-yl-1,3-dioxolane is sourced from PubChem (CID 161211435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).