4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol

C19H34OS — CID 173332841

IUPAC4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol
SMILESCCCCCCCC(SC)C(CC(C)O)C1C=CC=CC1
InChIInChI=1S/C19H34OS/c1-4-5-6-7-11-14-19(21-3)18(15-16(2)20)17-12-9-8-10-13-17/h8-10,12,16-20H,4-7,11,13-15H2,1-3H3
InChIKeyAONDAAMFFQBIJG-UHFFFAOYSA-N
MW310.55 g/mol
LogP5.60
Rot. Bonds11

About 4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol

4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol (PubChem CID 173332841) has the molecular formula C19H34OS and a molecular weight of 310.55 g/mol. Its IUPAC name is 4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol.

Molecular Properties

Compound Name4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol
PubChem CID173332841
Molecular FormulaC19H34OS
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol
SMILESCCCCCCCC(SC)C(CC(C)O)C1C=CC=CC1
InChIInChI=1S/C19H34OS/c1-4-5-6-7-11-14-19(21-3)18(15-16(2)20)17-12-9-8-10-13-17/h8-10,12,16-20H,4-7,11,13-15H2,1-3H3
InChIKeyAONDAAMFFQBIJG-UHFFFAOYSA-N
XLogP5.60
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol?
The IUPAC name of 4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol (CID 173332841) is 4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol.
What is the SMILES notation for 4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol?
The canonical SMILES for 4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol is CCCCCCCC(SC)C(CC(C)O)C1C=CC=CC1.
What is the InChIKey of 4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol?
The InChIKey is AONDAAMFFQBIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34OS/c1-4-5-6-7-11-14-19(21-3)18(15-16(2)20)17-12-9-8-10-13-17/h8-10,12,16-20H,4-7,11,13-15H2,1-3H3.
What are the key properties of 4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol?
4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol has a molecular weight of 310.55 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,4-dien-1-yl-5-methylsulfanyldodecan-2-ol is sourced from PubChem (CID 173332841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).