3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C18H30O2S — CID 21189490

IUPAC3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCC(=O)O
InChIInChI=1S/C18H30O2S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-21-14-12-18(19)20/h7,9,11H,5-6,8,10,12-14H2,1-4H3,(H,19,20)/b16-9+,17-11+
InChIKeyHSOBUDCLIVJMDO-BTMZFSHUSA-N
MW310.50 g/mol
LogP5.61
Rot. Bonds11

About 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 21189490) has the molecular formula C18H30O2S and a molecular weight of 310.50 g/mol. Its IUPAC name is 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
PubChem CID21189490
Molecular FormulaC18H30O2S
Molecular Weight310.50 g/mol
Exact Mass310.20
IUPAC Name3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCC(=O)O
InChIInChI=1S/C18H30O2S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-21-14-12-18(19)20/h7,9,11H,5-6,8,10,12-14H2,1-4H3,(H,19,20)/b16-9+,17-11+
InChIKeyHSOBUDCLIVJMDO-BTMZFSHUSA-N
XLogP5.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 21189490) is 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCC(=O)O.
What is the InChIKey of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
The InChIKey is HSOBUDCLIVJMDO-BTMZFSHUSA-N. The full InChI is InChI=1S/C18H30O2S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-21-14-12-18(19)20/h7,9,11H,5-6,8,10,12-14H2,1-4H3,(H,19,20)/b16-9+,17-11+.
What are the key properties of 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?
3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 310.50 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 21189490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).