3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate

C18H30O2S — CID 57047434

IUPAC3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CCS
InChIInChI=1S/C18H30O2S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-20-18(19)12-14-21/h7,9,11,21H,5-6,8,10,12-14H2,1-4H3
InChIKeyNNPNXWNIAWIFAO-UHFFFAOYSA-N
MW310.50 g/mol
LogP5.27
Rot. Bonds10

About 3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate

3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate (PubChem CID 57047434) has the molecular formula C18H30O2S and a molecular weight of 310.50 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate
PubChem CID57047434
Molecular FormulaC18H30O2S
Molecular Weight310.50 g/mol
Exact Mass310.20
IUPAC Name3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CCS
InChIInChI=1S/C18H30O2S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-20-18(19)12-14-21/h7,9,11,21H,5-6,8,10,12-14H2,1-4H3
InChIKeyNNPNXWNIAWIFAO-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate
CID 139889116
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-oxopentanoic acid
CID 87993792
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate?
The IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate (CID 57047434) is 3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate.
What is the SMILES notation for 3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate?
The canonical SMILES for 3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate is CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)CCS.
What is the InChIKey of 3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate?
The InChIKey is NNPNXWNIAWIFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-13-20-18(19)12-14-21/h7,9,11,21H,5-6,8,10,12-14H2,1-4H3.
What are the key properties of 3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate?
3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate has a molecular weight of 310.50 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyldodeca-2,6,10-trienyl 3-sulfanylpropanoate is sourced from PubChem (CID 57047434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).