(5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol

C21H40O4 — CID 89311256

IUPAC(5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol
SMILESC=C(O)C(C)C/C=C/C(C)(O)OC(C)CCCC(C)(O)CCCCC
InChIInChI=1S/C21H40O4/c1-7-8-9-14-20(5,23)15-11-13-18(3)25-21(6,24)16-10-12-17(2)19(4)22/h10,16-18,22-24H,4,7-9,11-15H2,1-3,5-6H3/b16-10+
InChIKeyHUKFSGRBRXRBAU-MHWRWJLKSA-N
MW356.55 g/mol
LogP5.26
Rot. Bonds14

About (5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol

(5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol (PubChem CID 89311256) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is (5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol.

Molecular Properties

Compound Name(5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol
PubChem CID89311256
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name(5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol
SMILESC=C(O)C(C)C/C=C/C(C)(O)OC(C)CCCC(C)(O)CCCCC
InChIInChI=1S/C21H40O4/c1-7-8-9-14-20(5,23)15-11-13-18(3)25-21(6,24)16-10-12-17(2)19(4)22/h10,16-18,22-24H,4,7-9,11-15H2,1-3,5-6H3/b16-10+
InChIKeyHUKFSGRBRXRBAU-MHWRWJLKSA-N
XLogP5.26
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol?
The IUPAC name of (5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol (CID 89311256) is (5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol.
What is the SMILES notation for (5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol?
The canonical SMILES for (5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol is C=C(O)C(C)C/C=C/C(C)(O)OC(C)CCCC(C)(O)CCCCC.
What is the InChIKey of (5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol?
The InChIKey is HUKFSGRBRXRBAU-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H40O4/c1-7-8-9-14-20(5,23)15-11-13-18(3)25-21(6,24)16-10-12-17(2)19(4)22/h10,16-18,22-24H,4,7-9,11-15H2,1-3,5-6H3/b16-10+.
What are the key properties of (5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol?
(5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol has a molecular weight of 356.55 g/mol, XLogP of 5.26, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-7-(6-hydroxy-6-methylundecan-2-yl)oxy-3-methylocta-1,5-diene-2,7-diol is sourced from PubChem (CID 89311256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).