(3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol

C20H32O2 — CID 87523165

IUPAC(3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol
SMILESCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC
InChIInChI=1S/C20H32O2/c1-3-5-16-20(22)18-15-13-11-9-7-6-8-10-12-14-17-19(21)4-2/h6-7,10-15,17-22H,3-5,8-9,16H2,1-2H3/b7-6-,12-10-,13-11-,17-14+,18-15+/t19-,20+/m1/s1
InChIKeyGHRLNBDMRVYRGD-LDKHRGBASA-N
MW304.47 g/mol
LogP4.87
Rot. Bonds12

About (3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol

(3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol (PubChem CID 87523165) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol.

Molecular Properties

Compound Name(3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol
PubChem CID87523165
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol
SMILESCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC
InChIInChI=1S/C20H32O2/c1-3-5-16-20(22)18-15-13-11-9-7-6-8-10-12-14-17-19(21)4-2/h6-7,10-15,17-22H,3-5,8-9,16H2,1-2H3/b7-6-,12-10-,13-11-,17-14+,18-15+/t19-,20+/m1/s1
InChIKeyGHRLNBDMRVYRGD-LDKHRGBASA-N
XLogP4.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol with MolForge

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Related Compounds

(4E,6Z,9Z,12Z)-octadeca-4,6,9,12-tetraen-3-ol
CID 89023935
heptadeca-9,11,14-trien-8-ol
CID 165117059
sodium (5Z,8Z,11Z,13E)-15-hydroxynonadeca-5,8,11,13-tetraenoate
CID 23694179
(4E,7Z,9Z)-11-hydroxyhexadeca-4,7,9-trienoic acid
CID 6443898
17-hydroxydocosa-4,7,10,13,15-pentaenoic acid
CID 73026130
(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoic acid
CID 5283165
(5Z,8E,10E,12S)-12-hydroxyheptadeca-5,8,10-trienoic acid
CID 5283141
(5Z,8Z,10E,12S)-12-hydroxyicosa-5,8,10-trienoic acid
CID 10087517
(6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoate
CID 59755726
(2E,4E,6E)-trideca-2,4,6-triene-1,8-diol
CID 10846135
methyl (5Z,8Z,11Z,13E)-15-hydroxyicosa-5,8,11,13-tetraenoate
CID 13213512
magnesium;(2S)-2-azanidylpropanoate;(2S)-6-azaniumyl-2-methanidylhexanoate;(5S,6E,8Z,11Z,14Z,16E,18S)-5,18-dihydroxyicosa-6,8,11,14,16-pentaenoate;(3S,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol
CID 161064302

Frequently Asked Questions

What is the IUPAC name of (3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol?
The IUPAC name of (3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol (CID 87523165) is (3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol.
What is the SMILES notation for (3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol?
The canonical SMILES for (3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol is CCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\C=C\[C@H](O)CC.
What is the InChIKey of (3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol?
The InChIKey is GHRLNBDMRVYRGD-LDKHRGBASA-N. The full InChI is InChI=1S/C20H32O2/c1-3-5-16-20(22)18-15-13-11-9-7-6-8-10-12-14-17-19(21)4-2/h6-7,10-15,17-22H,3-5,8-9,16H2,1-2H3/b7-6-,12-10-,13-11-,17-14+,18-15+/t19-,20+/m1/s1.
What are the key properties of (3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol?
(3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol has a molecular weight of 304.47 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,6Z,9Z,12Z,14E,16S)-icosa-4,6,9,12,14-pentaene-3,16-diol is sourced from PubChem (CID 87523165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).