methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate

C21H38O2S2 — CID 100963583

IUPACmethyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate
SMILESCCCCCCC1(C/C=C/CCCCCCCC(=O)OC)SCCS1
InChIInChI=1S/C21H38O2S2/c1-3-4-5-13-16-21(24-18-19-25-21)17-14-11-9-7-6-8-10-12-15-20(22)23-2/h11,14H,3-10,12-13,15-19H2,1-2H3/b14-11+
InChIKeyIPPMQRYREVSYCP-SDNWHVSQSA-N
MW386.67 g/mol
LogP6.98
Rot. Bonds15

About methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate

methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate (PubChem CID 100963583) has the molecular formula C21H38O2S2 and a molecular weight of 386.67 g/mol. Its IUPAC name is methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate
PubChem CID100963583
Molecular FormulaC21H38O2S2
Molecular Weight386.67 g/mol
Exact Mass386.23
IUPAC Namemethyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate
SMILESCCCCCCC1(C/C=C/CCCCCCCC(=O)OC)SCCS1
InChIInChI=1S/C21H38O2S2/c1-3-4-5-13-16-21(24-18-19-25-21)17-14-11-9-7-6-8-10-12-15-20(22)23-2/h11,14H,3-10,12-13,15-19H2,1-2H3/b14-11+
InChIKeyIPPMQRYREVSYCP-SDNWHVSQSA-N
XLogP6.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.67
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl dodec-5-enoate
CID 86010951
methyl (E)-hexadec-11-enoate
CID 5364696
methyl 4-(octadec-9-enoylamino)butanoate
CID 154051875
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673

Frequently Asked Questions

What is the IUPAC name of methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate?
The IUPAC name of methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate (CID 100963583) is methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate.
What is the SMILES notation for methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate?
The canonical SMILES for methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate is CCCCCCC1(C/C=C/CCCCCCCC(=O)OC)SCCS1.
What is the InChIKey of methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate?
The InChIKey is IPPMQRYREVSYCP-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H38O2S2/c1-3-4-5-13-16-21(24-18-19-25-21)17-14-11-9-7-6-8-10-12-15-20(22)23-2/h11,14H,3-10,12-13,15-19H2,1-2H3/b14-11+.
What are the key properties of methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate?
methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate has a molecular weight of 386.67 g/mol, XLogP of 6.98, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate is sourced from PubChem (CID 100963583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).