methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate

C22H40O4S — CID 175427228

IUPACmethyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate
SMILESCOC(=O)CCSCCCC/C=C\CCCCCCC(C)OC1CCCO1
InChIInChI=1S/C22H40O4S/c1-20(26-22-15-13-17-25-22)14-11-9-7-5-3-4-6-8-10-12-18-27-19-16-21(23)24-2/h4,6,20,22H,3,5,7-19H2,1-2H3/b6-4-
InChIKeyNDIOAMHKUNXVKZ-XQRVVYSFSA-N
MW400.63 g/mol
LogP5.89
Rot. Bonds17

About methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate

methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate (PubChem CID 175427228) has the molecular formula C22H40O4S and a molecular weight of 400.63 g/mol. Its IUPAC name is methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate
PubChem CID175427228
Molecular FormulaC22H40O4S
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Namemethyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate
SMILESCOC(=O)CCSCCCC/C=C\CCCCCCC(C)OC1CCCO1
InChIInChI=1S/C22H40O4S/c1-20(26-22-15-13-17-25-22)14-11-9-7-5-3-4-6-8-10-12-18-27-19-16-21(23)24-2/h4,6,20,22H,3,5,7-19H2,1-2H3/b6-4-
InChIKeyNDIOAMHKUNXVKZ-XQRVVYSFSA-N
XLogP5.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
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(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one
CID 102126737
methyl (Z)-6-(oxan-2-yloxy)hex-4-enoate
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methyl (16R)-16-(oxan-2-yloxy)icos-14-en-5-ynoate
CID 90780469
methyl (Z)-17-methyloctadec-4-enoate
CID 10686436
(10R)-1,10-bis(oxan-2-yloxy)undecan-6-one
CID 71407763
methyl (4S)-4-[(2R,6R)-6-tert-butyloxan-2-yl]oxypentanoate
CID 11054818
2-[(E,2S,8R)-8-methyldec-6-en-2-yl]oxyoxane
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(2S)-2-hept-6-en-2-yloxyoxane
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2-[(2S)-6-iodohexan-2-yl]oxyoxane
CID 11659617

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate (CID 175427228) is methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate is COC(=O)CCSCCCC/C=C\CCCCCCC(C)OC1CCCO1.
What is the InChIKey of methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate?
The InChIKey is NDIOAMHKUNXVKZ-XQRVVYSFSA-N. The full InChI is InChI=1S/C22H40O4S/c1-20(26-22-15-13-17-25-22)14-11-9-7-5-3-4-6-8-10-12-18-27-19-16-21(23)24-2/h4,6,20,22H,3,5,7-19H2,1-2H3/b6-4-.
What are the key properties of methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate?
methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate has a molecular weight of 400.63 g/mol, XLogP of 5.89, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(Z)-13-(oxolan-2-yloxy)tetradec-5-enyl]sulfanylpropanoate is sourced from PubChem (CID 175427228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).