sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate

C15H23NaO3 — CID 70627257

IUPACsodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
SMILESCC(=O)/C=C/C1=C(C)CCCC1(C)C.CC(=O)[O-].[Na+]
InChIInChI=1S/C13H20O.C2H4O2.Na/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-2(3)4;/h7-8H,5-6,9H2,1-4H3;1H3,(H,3,4);/q;;+1/p-1/b8-7+;;
InChIKeyCLNRIBNGCCCLQA-MIIBGCIDSA-M
MW274.34 g/mol
LogP-0.58
Rot. Bonds2

About sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate

sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate (PubChem CID 70627257) has the molecular formula C15H23NaO3 and a molecular weight of 274.34 g/mol. Its IUPAC name is sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate.

Molecular Properties

Compound Namesodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
PubChem CID70627257
Molecular FormulaC15H23NaO3
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Namesodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
SMILESCC(=O)/C=C/C1=C(C)CCCC1(C)C.CC(=O)[O-].[Na+]
InChIInChI=1S/C13H20O.C2H4O2.Na/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-2(3)4;/h7-8H,5-6,9H2,1-4H3;1H3,(H,3,4);/q;;+1/p-1/b8-7+;;
InChIKeyCLNRIBNGCCCLQA-MIIBGCIDSA-M
XLogP-0.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
sodium (6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87392324
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 7364357
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 24771817
molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate
CID 158766157
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate?
The IUPAC name of sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate (CID 70627257) is sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate.
What is the SMILES notation for sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate?
The canonical SMILES for sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate is CC(=O)/C=C/C1=C(C)CCCC1(C)C.CC(=O)[O-].[Na+].
What is the InChIKey of sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate?
The InChIKey is CLNRIBNGCCCLQA-MIIBGCIDSA-M. The full InChI is InChI=1S/C13H20O.C2H4O2.Na/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-2(3)4;/h7-8H,5-6,9H2,1-4H3;1H3,(H,3,4);/q;;+1/p-1/b8-7+;;.
What are the key properties of sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate?
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate has a molecular weight of 274.34 g/mol, XLogP of -0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate is sourced from PubChem (CID 70627257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).