(10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol

C21H40O2 — CID 11186396

IUPAC(10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol
SMILESCCCCC/C=C\C/C=C\[C@H](O)[C@@H](O)CCCCCCCCC
InChIInChI=1S/C21H40O2/c1-3-5-7-9-11-13-15-17-19-21(23)20(22)18-16-14-12-10-8-6-4-2/h11,13,17,19-23H,3-10,12,14-16,18H2,1-2H3/b13-11-,19-17-/t20-,21-/m0/s1
InChIKeyXPOWYBNTFYBADN-SCMRAZOXSA-N
MW324.55 g/mol
LogP5.93
Rot. Bonds16

About (10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol

(10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol (PubChem CID 11186396) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is (10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol.

Molecular Properties

Compound Name(10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol
PubChem CID11186396
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name(10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol
SMILESCCCCC/C=C\C/C=C\[C@H](O)[C@@H](O)CCCCCCCCC
InChIInChI=1S/C21H40O2/c1-3-5-7-9-11-13-15-17-19-21(23)20(22)18-16-14-12-10-8-6-4-2/h11,13,17,19-23H,3-10,12,14-16,18H2,1-2H3/b13-11-,19-17-/t20-,21-/m0/s1
InChIKeyXPOWYBNTFYBADN-SCMRAZOXSA-N
XLogP5.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol?
The IUPAC name of (10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol (CID 11186396) is (10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol.
What is the SMILES notation for (10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol?
The canonical SMILES for (10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol is CCCCC/C=C\C/C=C\[C@H](O)[C@@H](O)CCCCCCCCC.
What is the InChIKey of (10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol?
The InChIKey is XPOWYBNTFYBADN-SCMRAZOXSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-5-7-9-11-13-15-17-19-21(23)20(22)18-16-14-12-10-8-6-4-2/h11,13,17,19-23H,3-10,12,14-16,18H2,1-2H3/b13-11-,19-17-/t20-,21-/m0/s1.
What are the key properties of (10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol?
(10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol has a molecular weight of 324.55 g/mol, XLogP of 5.93, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S,12Z,15Z)-henicosa-12,15-diene-10,11-diol is sourced from PubChem (CID 11186396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).