2-hexyldecyl 2-oxothiolane-3-carboxylate

C21H38O3S — CID 177188830

IUPAC2-hexyldecyl 2-oxothiolane-3-carboxylate
SMILESCCCCCCCCC(CCCCCC)COC(=O)C1CCSC1=O
InChIInChI=1S/C21H38O3S/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)17-24-20(22)19-15-16-25-21(19)23/h18-19H,3-17H2,1-2H3
InChIKeyBIQXMHNXOYIPQU-UHFFFAOYSA-N
MW370.60 g/mol
LogP6.15
Rot. Bonds15

About 2-hexyldecyl 2-oxothiolane-3-carboxylate

2-hexyldecyl 2-oxothiolane-3-carboxylate (PubChem CID 177188830) has the molecular formula C21H38O3S and a molecular weight of 370.60 g/mol. Its IUPAC name is 2-hexyldecyl 2-oxothiolane-3-carboxylate.

Molecular Properties

Compound Name2-hexyldecyl 2-oxothiolane-3-carboxylate
PubChem CID177188830
Molecular FormulaC21H38O3S
Molecular Weight370.60 g/mol
Exact Mass370.25
IUPAC Name2-hexyldecyl 2-oxothiolane-3-carboxylate
SMILESCCCCCCCCC(CCCCCC)COC(=O)C1CCSC1=O
InChIInChI=1S/C21H38O3S/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)17-24-20(22)19-15-16-25-21(19)23/h18-19H,3-17H2,1-2H3
InChIKeyBIQXMHNXOYIPQU-UHFFFAOYSA-N
XLogP6.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.60
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-octyldodecyl cyclopentanecarboxylate
CID 141463974
bis(2-hexyldecyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 139913117
2-octyldodecyl hydrogen carbonate
CID 89413986
2-butyloctyl carbamate
CID 22099120
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-butyltridecyl acetate
CID 163783668
2-decyltetradecyl propanoate
CID 160958817
2-butyloctyl acetate
CID 87569476
1-O-pentyl 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983673
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 2-oxothiolane-3-carboxylate?
The IUPAC name of 2-hexyldecyl 2-oxothiolane-3-carboxylate (CID 177188830) is 2-hexyldecyl 2-oxothiolane-3-carboxylate.
What is the SMILES notation for 2-hexyldecyl 2-oxothiolane-3-carboxylate?
The canonical SMILES for 2-hexyldecyl 2-oxothiolane-3-carboxylate is CCCCCCCCC(CCCCCC)COC(=O)C1CCSC1=O.
What is the InChIKey of 2-hexyldecyl 2-oxothiolane-3-carboxylate?
The InChIKey is BIQXMHNXOYIPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3S/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)17-24-20(22)19-15-16-25-21(19)23/h18-19H,3-17H2,1-2H3.
What are the key properties of 2-hexyldecyl 2-oxothiolane-3-carboxylate?
2-hexyldecyl 2-oxothiolane-3-carboxylate has a molecular weight of 370.60 g/mol, XLogP of 6.15, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 2-oxothiolane-3-carboxylate is sourced from PubChem (CID 177188830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).