(E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol

C15H22O2 — CID 11379323

IUPAC(E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol
SMILESCc1ccc(C(C)(O)C/C=C/C(C)(C)O)cc1
InChIInChI=1S/C15H22O2/c1-12-6-8-13(9-7-12)15(4,17)11-5-10-14(2,3)16/h5-10,16-17H,11H2,1-4H3/b10-5+
InChIKeySPZUMECVMNZCHK-BJMVGYQFSA-N
MW234.34 g/mol
LogP2.92
Rot. Bonds4

About (E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol

(E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol (PubChem CID 11379323) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol.

Molecular Properties

Compound Name(E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol
PubChem CID11379323
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol
SMILESCc1ccc(C(C)(O)C/C=C/C(C)(C)O)cc1
InChIInChI=1S/C15H22O2/c1-12-6-8-13(9-7-12)15(4,17)11-5-10-14(2,3)16/h5-10,16-17H,11H2,1-4H3/b10-5+
InChIKeySPZUMECVMNZCHK-BJMVGYQFSA-N
XLogP2.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
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 (E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol?
The IUPAC name of (E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol (CID 11379323) is (E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol.
What is the SMILES notation for (E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol?
The canonical SMILES for (E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol is Cc1ccc(C(C)(O)C/C=C/C(C)(C)O)cc1.
What is the InChIKey of (E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol?
The InChIKey is SPZUMECVMNZCHK-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H22O2/c1-12-6-8-13(9-7-12)15(4,17)11-5-10-14(2,3)16/h5-10,16-17H,11H2,1-4H3/b10-5+.
What are the key properties of (E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol?
(E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol has a molecular weight of 234.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol is sourced from PubChem (CID 11379323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).