3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol

C18H32O2S — CID 71498429

IUPAC3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(O)CO
InChIInChI=1S/C18H32O2S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-21-14-18(20)13-19/h7,9,11,18-20H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+
InChIKeyGGGQZGCPXYDGNM-BTMZFSHUSA-N
MW312.52 g/mol
LogP4.49
Rot. Bonds11

About 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol

3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol (PubChem CID 71498429) has the molecular formula C18H32O2S and a molecular weight of 312.52 g/mol. Its IUPAC name is 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol
PubChem CID71498429
Molecular FormulaC18H32O2S
Molecular Weight312.52 g/mol
Exact Mass312.21
IUPAC Name3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(O)CO
InChIInChI=1S/C18H32O2S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-21-14-18(20)13-19/h7,9,11,18-20H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+
InChIKeyGGGQZGCPXYDGNM-BTMZFSHUSA-N
XLogP4.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol (CID 71498429) is 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(O)CO.
What is the InChIKey of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol?
The InChIKey is GGGQZGCPXYDGNM-BTMZFSHUSA-N. The full InChI is InChI=1S/C18H32O2S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-21-14-18(20)13-19/h7,9,11,18-20H,5-6,8,10,12-14H2,1-4H3/b16-9+,17-11+.
What are the key properties of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol?
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol has a molecular weight of 312.52 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 71498429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).