(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate

C30H49O3- — CID 86583452

IUPAC(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(O)C(=O)[O-]
InChIInChI=1S/C30H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(31)30(32)33/h6-7,9-10,12-13,15-16,18-19,29,31H,2-5,8,11,14,17,20-28H2,1H3,(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyGZYKLSAPTLKGNM-WMPRHZDHSA-M
MW457.72 g/mol
LogP7.53
Rot. Bonds23

About (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate

(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate (PubChem CID 86583452) has the molecular formula C30H49O3- and a molecular weight of 457.72 g/mol. Its IUPAC name is (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate.

Molecular Properties

Compound Name(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate
PubChem CID86583452
Molecular FormulaC30H49O3-
Molecular Weight457.72 g/mol
Exact Mass457.37
IUPAC Name(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(O)C(=O)[O-]
InChIInChI=1S/C30H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(31)30(32)33/h6-7,9-10,12-13,15-16,18-19,29,31H,2-5,8,11,14,17,20-28H2,1H3,(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyGZYKLSAPTLKGNM-WMPRHZDHSA-M
XLogP7.53
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.72
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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azanium 2-hydroxydodecanoate
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zinc bis(2-hydroxyhexadecanoate)
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strontium bis(2-hydroxytetradecanoate)
CID 19990057
(2R)-2-hydroxyheptanoate
CID 7054559
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CID 20839371
(9E,12E)-2-propan-2-yloctadeca-9,12-dienoate
CID 23175817
(Z,2R)-2-hydroxytricos-14-enoic acid
CID 162876154
(Z)-2-hydroxyheptadec-8-enoic acid
CID 139771523

Frequently Asked Questions

What is the IUPAC name of (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate?
The IUPAC name of (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate (CID 86583452) is (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate.
What is the SMILES notation for (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate?
The canonical SMILES for (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(O)C(=O)[O-].
What is the InChIKey of (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate?
The InChIKey is GZYKLSAPTLKGNM-WMPRHZDHSA-M. The full InChI is InChI=1S/C30H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(31)30(32)33/h6-7,9-10,12-13,15-16,18-19,29,31H,2-5,8,11,14,17,20-28H2,1H3,(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate?
(12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate has a molecular weight of 457.72 g/mol, XLogP of 7.53, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z,18Z,21Z,24Z)-2-hydroxytriaconta-12,15,18,21,24-pentaenoate is sourced from PubChem (CID 86583452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).