methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate

C18H30O4 — CID 14352588

IUPACmethyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate
SMILESC=CCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O
InChIInChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22-3)17(20)15(2)19/h4,14,17,20H,1,5-13H2,2-3H3/b16-14+/t17-/m1/s1
InChIKeyVRUFZWKTAKCFGU-FYPAKXHLSA-N
MW310.43 g/mol
LogP3.73
Rot. Bonds13

About methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate

methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate (PubChem CID 14352588) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate
PubChem CID14352588
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namemethyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate
SMILESC=CCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O
InChIInChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22-3)17(20)15(2)19/h4,14,17,20H,1,5-13H2,2-3H3/b16-14+/t17-/m1/s1
InChIKeyVRUFZWKTAKCFGU-FYPAKXHLSA-N
XLogP3.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1-hydroxy-2-oxopropyl)heptacos-2-enoate
CID 75068995
methyl (E)-2-[(1S)-1-hydroxy-2-oxopropyl]heptacos-2-enoate
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methyl 2-(1-hydroxy-2-oxopropyl)dodec-2-enoate
CID 72952508
methyl (2E)-2-[(E)-prop-1-enyl]trideca-2,12-dienoate
CID 134979438
methyl 2-oxoundec-10-enoate
CID 163362437
methyl 2-(2-oxo-1-triethylsilyloxypropyl)hexadec-2-enoate
CID 75108466
methyl 2-methylhepta-2,6-dienoate
CID 54478570
methyl (2E)-octadeca-2,17-dienoate
CID 11781391
methyl 2-diazoundec-10-enoate
CID 85085698
methyl 2-methyl-4-pent-4-enoxybut-2-enoate
CID 79114847
methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565
methyl (2R)-2-methylnon-8-enoate
CID 58289580

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate?
The IUPAC name of methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate (CID 14352588) is methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate.
What is the SMILES notation for methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate?
The canonical SMILES for methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate is C=CCCCCCCCCC/C=C(/C(=O)OC)[C@H](O)C(C)=O.
What is the InChIKey of methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate?
The InChIKey is VRUFZWKTAKCFGU-FYPAKXHLSA-N. The full InChI is InChI=1S/C18H30O4/c1-4-5-6-7-8-9-10-11-12-13-14-16(18(21)22-3)17(20)15(2)19/h4,14,17,20H,1,5-13H2,2-3H3/b16-14+/t17-/m1/s1.
What are the key properties of methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate?
methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate has a molecular weight of 310.43 g/mol, XLogP of 3.73, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tetradeca-2,13-dienoate is sourced from PubChem (CID 14352588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).