(4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile

C12H17NO — CID 143489045

IUPAC(4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile
SMILESC=C/C(=C\C(=C/C)C(C)CC#N)OC
InChIInChI=1S/C12H17NO/c1-5-11(10(3)7-8-13)9-12(6-2)14-4/h5-6,9-10H,2,7H2,1,3-4H3/b11-5+,12-9+
InChIKeyNTHSYQZZUICFER-HQOQYNLBSA-N
MW191.27 g/mol
LogP3.20
Rot. Bonds5

About (4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile

(4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile (PubChem CID 143489045) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile.

Molecular Properties

Compound Name(4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile
PubChem CID143489045
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile
SMILESC=C/C(=C\C(=C/C)C(C)CC#N)OC
InChIInChI=1S/C12H17NO/c1-5-11(10(3)7-8-13)9-12(6-2)14-4/h5-6,9-10H,2,7H2,1,3-4H3/b11-5+,12-9+
InChIKeyNTHSYQZZUICFER-HQOQYNLBSA-N
XLogP3.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
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 (4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile?
The IUPAC name of (4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile (CID 143489045) is (4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile.
What is the SMILES notation for (4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile?
The canonical SMILES for (4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile is C=C/C(=C\C(=C/C)C(C)CC#N)OC.
What is the InChIKey of (4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile?
The InChIKey is NTHSYQZZUICFER-HQOQYNLBSA-N. The full InChI is InChI=1S/C12H17NO/c1-5-11(10(3)7-8-13)9-12(6-2)14-4/h5-6,9-10H,2,7H2,1,3-4H3/b11-5+,12-9+.
What are the key properties of (4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile?
(4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile has a molecular weight of 191.27 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5E)-4-ethylidene-6-methoxy-3-methylocta-5,7-dienenitrile is sourced from PubChem (CID 143489045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).