(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile

C9H11NO — CID 89101945

IUPAC(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile
SMILESC=C(O)/C=C\C=C(/C)CC#N
InChIInChI=1S/C9H11NO/c1-8(6-7-10)4-3-5-9(2)11/h3-5,11H,2,6H2,1H3/b5-3-,8-4+
InChIKeyULUNMKZMYDUUID-VOGDQUTBSA-N
MW149.19 g/mol
LogP2.47
Rot. Bonds3

About (3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile

(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile (PubChem CID 89101945) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is (3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile.

Molecular Properties

Compound Name(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile
PubChem CID89101945
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile
SMILESC=C(O)/C=C\C=C(/C)CC#N
InChIInChI=1S/C9H11NO/c1-8(6-7-10)4-3-5-9(2)11/h3-5,11H,2,6H2,1H3/b5-3-,8-4+
InChIKeyULUNMKZMYDUUID-VOGDQUTBSA-N
XLogP2.47
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile?
The IUPAC name of (3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile (CID 89101945) is (3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile.
What is the SMILES notation for (3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile?
The canonical SMILES for (3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile is C=C(O)/C=C\C=C(/C)CC#N.
What is the InChIKey of (3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile?
The InChIKey is ULUNMKZMYDUUID-VOGDQUTBSA-N. The full InChI is InChI=1S/C9H11NO/c1-8(6-7-10)4-3-5-9(2)11/h3-5,11H,2,6H2,1H3/b5-3-,8-4+.
What are the key properties of (3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile?
(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile has a molecular weight of 149.19 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile is sourced from PubChem (CID 89101945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).