propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate

C23H36O4 — CID 144818147

IUPACpropan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate
SMILESC=CCCC(O)C/C=C(/C=O)C(/C=C\C)C/C=C\CCCC(=O)OC(C)C
InChIInChI=1S/C23H36O4/c1-5-7-14-22(25)17-16-21(18-24)20(12-6-2)13-10-8-9-11-15-23(26)27-19(3)4/h5-6,8,10,12,16,18-20,22,25H,1,7,9,11,13-15,17H2,2-4H3/b10-8-,12-6-,21-16-
InChIKeyIDLZOGYHAAVNHV-IEHAPXRGSA-N
MW376.54 g/mol
LogP5.09
Rot. Bonds15

About propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate

propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate (PubChem CID 144818147) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate.

Molecular Properties

Compound Namepropan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate
PubChem CID144818147
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namepropan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate
SMILESC=CCCC(O)C/C=C(/C=O)C(/C=C\C)C/C=C\CCCC(=O)OC(C)C
InChIInChI=1S/C23H36O4/c1-5-7-14-22(25)17-16-21(18-24)20(12-6-2)13-10-8-9-11-15-23(26)27-19(3)4/h5-6,8,10,12,16,18-20,22,25H,1,7,9,11,13-15,17H2,2-4H3/b10-8-,12-6-,21-16-
InChIKeyIDLZOGYHAAVNHV-IEHAPXRGSA-N
XLogP5.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate?
The IUPAC name of propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate (CID 144818147) is propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate.
What is the SMILES notation for propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate?
The canonical SMILES for propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate is C=CCCC(O)C/C=C(/C=O)C(/C=C\C)C/C=C\CCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate?
The InChIKey is IDLZOGYHAAVNHV-IEHAPXRGSA-N. The full InChI is InChI=1S/C23H36O4/c1-5-7-14-22(25)17-16-21(18-24)20(12-6-2)13-10-8-9-11-15-23(26)27-19(3)4/h5-6,8,10,12,16,18-20,22,25H,1,7,9,11,13-15,17H2,2-4H3/b10-8-,12-6-,21-16-.
What are the key properties of propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate?
propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate has a molecular weight of 376.54 g/mol, XLogP of 5.09, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5Z,9E)-9-formyl-12-hydroxy-8-[(Z)-prop-1-enyl]hexadeca-5,9,15-trienoate is sourced from PubChem (CID 144818147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).