2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane

C16H26O2 — CID 11536132

IUPAC2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane
SMILESCC1=C(C/C=C(\C)C2OCCO2)C(C)(C)CCC1
InChIInChI=1S/C16H26O2/c1-12-6-5-9-16(3,4)14(12)8-7-13(2)15-17-10-11-18-15/h7,15H,5-6,8-11H2,1-4H3/b13-7+
InChIKeyRVYJHRSELSQOOI-NTUHNPAUSA-N
MW250.38 g/mol
LogP4.22
Rot. Bonds3

About 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane

2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane (PubChem CID 11536132) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane
PubChem CID11536132
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane
SMILESCC1=C(C/C=C(\C)C2OCCO2)C(C)(C)CCC1
InChIInChI=1S/C16H26O2/c1-12-6-5-9-16(3,4)14(12)8-7-13(2)15-17-10-11-18-15/h7,15H,5-6,8-11H2,1-4H3/b13-7+
InChIKeyRVYJHRSELSQOOI-NTUHNPAUSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane?
The IUPAC name of 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane (CID 11536132) is 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane.
What is the SMILES notation for 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane?
The canonical SMILES for 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane is CC1=C(C/C=C(\C)C2OCCO2)C(C)(C)CCC1.
What is the InChIKey of 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane?
The InChIKey is RVYJHRSELSQOOI-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H26O2/c1-12-6-5-9-16(3,4)14(12)8-7-13(2)15-17-10-11-18-15/h7,15H,5-6,8-11H2,1-4H3/b13-7+.
What are the key properties of 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane?
2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane has a molecular weight of 250.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-2-yl]-1,3-dioxolane is sourced from PubChem (CID 11536132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).