(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate

C15H23O2S- — CID 59907377

IUPAC(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate
SMILESCC1=C(/C=C/C(C)=C/CS(=O)[O-])C(C)(C)CCC1
InChIInChI=1S/C15H24O2S/c1-12(9-11-18(16)17)7-8-14-13(2)6-5-10-15(14,3)4/h7-9H,5-6,10-11H2,1-4H3,(H,16,17)/p-1/b8-7+,12-9+
InChIKeyMHKLQVMPZGPRSR-ANKZSMJWSA-M
MW267.41 g/mol
LogP3.89
Rot. Bonds4

About (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate

(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate (PubChem CID 59907377) has the molecular formula C15H23O2S- and a molecular weight of 267.41 g/mol. Its IUPAC name is (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate.

Molecular Properties

Compound Name(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate
PubChem CID59907377
Molecular FormulaC15H23O2S-
Molecular Weight267.41 g/mol
Exact Mass267.14
IUPAC Name(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate
SMILESCC1=C(/C=C/C(C)=C/CS(=O)[O-])C(C)(C)CCC1
InChIInChI=1S/C15H24O2S/c1-12(9-11-18(16)17)7-8-14-13(2)6-5-10-15(14,3)4/h7-9H,5-6,10-11H2,1-4H3,(H,16,17)/p-1/b8-7+,12-9+
InChIKeyMHKLQVMPZGPRSR-ANKZSMJWSA-M
XLogP3.89
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate?
The IUPAC name of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate (CID 59907377) is (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate.
What is the SMILES notation for (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate?
The canonical SMILES for (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate is CC1=C(/C=C/C(C)=C/CS(=O)[O-])C(C)(C)CCC1.
What is the InChIKey of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate?
The InChIKey is MHKLQVMPZGPRSR-ANKZSMJWSA-M. The full InChI is InChI=1S/C15H24O2S/c1-12(9-11-18(16)17)7-8-14-13(2)6-5-10-15(14,3)4/h7-9H,5-6,10-11H2,1-4H3,(H,16,17)/p-1/b8-7+,12-9+.
What are the key properties of (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate?
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate has a molecular weight of 267.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-diene-1-sulfinate is sourced from PubChem (CID 59907377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).