(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid

C22H30O4 — CID 53477500

IUPAC(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid
SMILESCC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21-/m0/s1
InChIKeyBOFBVWROGCPAFH-LDOXQWQISA-N
MW358.48 g/mol
LogP4.51
Rot. Bonds13

About (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid

(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid (PubChem CID 53477500) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid
PubChem CID53477500
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid
SMILESCC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21-/m0/s1
InChIKeyBOFBVWROGCPAFH-LDOXQWQISA-N
XLogP4.51
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid (CID 53477500) is (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid is CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\[C@@H]1O[C@H]1C/C=C\CCC(=O)O.
What is the InChIKey of (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid?
The InChIKey is BOFBVWROGCPAFH-LDOXQWQISA-N. The full InChI is InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21-/m0/s1.
What are the key properties of (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid?
(Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid has a molecular weight of 358.48 g/mol, XLogP of 4.51, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,3S)-3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]hex-4-enoic acid is sourced from PubChem (CID 53477500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).