(5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol

C19H28O2S — CID 102091567

IUPAC(5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol
SMILESCCC/C=C/C(=C\[C@H](O)CCCC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O2S/c1-4-6-8-10-19(15-17(20)9-7-5-2)22(21)18-13-11-16(3)12-14-18/h8,10-15,17,20H,4-7,9H2,1-3H3/b10-8+,19-15+/t17-,22?/m1/s1
InChIKeyAQTBKSNCFFBSBX-WBWYGSDHSA-N
MW320.50 g/mol
LogP4.89
Rot. Bonds9

About (5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol

(5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol (PubChem CID 102091567) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is (5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol.

Molecular Properties

Compound Name(5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol
PubChem CID102091567
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name(5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol
SMILESCCC/C=C/C(=C\[C@H](O)CCCC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C19H28O2S/c1-4-6-8-10-19(15-17(20)9-7-5-2)22(21)18-13-11-16(3)12-14-18/h8,10-15,17,20H,4-7,9H2,1-3H3/b10-8+,19-15+/t17-,22?/m1/s1
InChIKeyAQTBKSNCFFBSBX-WBWYGSDHSA-N
XLogP4.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol?
The IUPAC name of (5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol (CID 102091567) is (5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol.
What is the SMILES notation for (5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol?
The canonical SMILES for (5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol is CCC/C=C/C(=C\[C@H](O)CCCC)S(=O)c1ccc(C)cc1.
What is the InChIKey of (5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol?
The InChIKey is AQTBKSNCFFBSBX-WBWYGSDHSA-N. The full InChI is InChI=1S/C19H28O2S/c1-4-6-8-10-19(15-17(20)9-7-5-2)22(21)18-13-11-16(3)12-14-18/h8,10-15,17,20H,4-7,9H2,1-3H3/b10-8+,19-15+/t17-,22?/m1/s1.
What are the key properties of (5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol?
(5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol has a molecular weight of 320.50 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol is sourced from PubChem (CID 102091567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).