ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate

C21H38O5 — CID 11025073

IUPACethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O)CCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C21H38O5/c1-2-24-20(23)16-15-19(22)13-9-7-5-3-4-6-8-11-17-25-21-14-10-12-18-26-21/h15-16,19,21-22H,2-14,17-18H2,1H3/b16-15+/t19-,21?/m1/s1
InChIKeyWNKAPHYBENLZBR-DZHPTHBTSA-N
MW370.53 g/mol
LogP4.52
Rot. Bonds15

About ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate

ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate (PubChem CID 11025073) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate
PubChem CID11025073
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Nameethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate
SMILESCCOC(=O)/C=C/[C@H](O)CCCCCCCCCCOC1CCCCO1
InChIInChI=1S/C21H38O5/c1-2-24-20(23)16-15-19(22)13-9-7-5-3-4-6-8-11-17-25-21-14-10-12-18-26-21/h15-16,19,21-22H,2-14,17-18H2,1H3/b16-15+/t19-,21?/m1/s1
InChIKeyWNKAPHYBENLZBR-DZHPTHBTSA-N
XLogP4.52
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 54586900
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CID 71761758
Gageomacrolactin 3
CID 76334759
(2R)-2-[(2S,4R)-2,4-dihydroxynonadecyl]-2,3-dihydropyran-6-one
CID 122178734
(2R)-2-[(E,2R)-2,12-dihydroxynonadec-3-enyl]-2,3-dihydropyran-6-one
CID 122178737
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(2E,11R)-11-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-dodecenoic acid
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(2E,12R)-12-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-2-tridecenoic acid
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(2E,13R)-13-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-tetradecenoic acid
CID 86289694
(2E,14R)-14-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-pentadecenoic acid
CID 86289696
(2E)-9-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-nonenoic acid
CID 86289769
(2E)-10-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-2-decenoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate?
The IUPAC name of ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate (CID 11025073) is ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate is CCOC(=O)/C=C/[C@H](O)CCCCCCCCCCOC1CCCCO1.
What is the InChIKey of ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate?
The InChIKey is WNKAPHYBENLZBR-DZHPTHBTSA-N. The full InChI is InChI=1S/C21H38O5/c1-2-24-20(23)16-15-19(22)13-9-7-5-3-4-6-8-11-17-25-21-14-10-12-18-26-21/h15-16,19,21-22H,2-14,17-18H2,1H3/b16-15+/t19-,21?/m1/s1.
What are the key properties of ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate?
ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate has a molecular weight of 370.53 g/mol, XLogP of 4.52, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-hydroxy-14-(oxan-2-yloxy)tetradec-2-enoate is sourced from PubChem (CID 11025073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).