3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one

C15H22O3 — CID 91019618

IUPAC3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one
SMILESCC1=C(/C=C/C2(C)OCCO2)C(C)(C)CC(=O)C1
InChIInChI=1S/C15H22O3/c1-11-9-12(16)10-14(2,3)13(11)5-6-15(4)17-7-8-18-15/h5-6H,7-10H2,1-4H3/b6-5+
InChIKeyNFIXNUUXHCQZBV-AATRIKPKSA-N
MW250.34 g/mol
LogP3.01
Rot. Bonds2

About 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one

3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one (PubChem CID 91019618) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one
PubChem CID91019618
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one
SMILESCC1=C(/C=C/C2(C)OCCO2)C(C)(C)CC(=O)C1
InChIInChI=1S/C15H22O3/c1-11-9-12(16)10-14(2,3)13(11)5-6-15(4)17-7-8-18-15/h5-6H,7-10H2,1-4H3/b6-5+
InChIKeyNFIXNUUXHCQZBV-AATRIKPKSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one?
The IUPAC name of 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one (CID 91019618) is 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one.
What is the SMILES notation for 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one?
The canonical SMILES for 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one is CC1=C(/C=C/C2(C)OCCO2)C(C)(C)CC(=O)C1.
What is the InChIKey of 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one?
The InChIKey is NFIXNUUXHCQZBV-AATRIKPKSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-9-12(16)10-14(2,3)13(11)5-6-15(4)17-7-8-18-15/h5-6H,7-10H2,1-4H3/b6-5+.
What are the key properties of 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one?
3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-4-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-3-en-1-one is sourced from PubChem (CID 91019618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).