(4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol

C18H30O — CID 89023935

IUPAC(4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CC
InChIInChI=1S/C18H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h8-9,11-12,14-19H,3-7,10,13H2,1-2H3/b9-8-,12-11-,15-14-,17-16+
InChIKeySJZJBQXGNCFNFO-XECOAXRSSA-N
MW262.44 g/mol
LogP5.34
Rot. Bonds11

About (4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol

(4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol (PubChem CID 89023935) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is (4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol.

Molecular Properties

Compound Name(4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol
PubChem CID89023935
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name(4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol
SMILESCCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CC
InChIInChI=1S/C18H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h8-9,11-12,14-19H,3-7,10,13H2,1-2H3/b9-8-,12-11-,15-14-,17-16+
InChIKeySJZJBQXGNCFNFO-XECOAXRSSA-N
XLogP5.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol
CID 87523165
(3Z,7E,9Z,12Z)-octadeca-3,7,9,12-tetraen-6-ol
CID 89023941
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
7-hydroxydocosa-4,8,10,13,16-pentaenoic acid
CID 73021200
(2Z,5Z,7E,11Z,14Z)-9-hydroxyicosa-2,5,7,11,14-pentaenoic acid
CID 14056119
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] docosanoate
CID 157004876
[(2R)-3-dodecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 157002842
[(2S)-3-heptadecanoyloxy-2-hydroxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
CID 157003837
(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate
CID 59755726
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
12-hydroxyicosa-5,8,10,14-tetraeneperoxoic acid
CID 3399283
(5E,8E,12E,14E)-11-hydroxyicosa-5,8,12,14-tetraenoic acid
CID 5353268

Frequently Asked Questions

What is the IUPAC name of (4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol?
The IUPAC name of (4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol (CID 89023935) is (4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol.
What is the SMILES notation for (4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol?
The canonical SMILES for (4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol is CCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CC.
What is the InChIKey of (4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol?
The InChIKey is SJZJBQXGNCFNFO-XECOAXRSSA-N. The full InChI is InChI=1S/C18H30O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)4-2/h8-9,11-12,14-19H,3-7,10,13H2,1-2H3/b9-8-,12-11-,15-14-,17-16+.
What are the key properties of (4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol?
(4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol has a molecular weight of 262.44 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol is sourced from PubChem (CID 89023935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).