(2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile

C15H23NO — CID 134332909

IUPAC(2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile
SMILESC=CC(/C=C(C(\C)=C(\C#N)CO)/C(C)C)CC
InChIInChI=1S/C15H23NO/c1-6-13(7-2)8-15(11(3)4)12(5)14(9-16)10-17/h6,8,11,13,17H,1,7,10H2,2-5H3/b14-12-,15-8-
InChIKeyRFNYMSYVWDYMDY-WMZMVQHGSA-N
MW233.35 g/mol
LogP3.61
Rot. Bonds6

About (2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile

(2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile (PubChem CID 134332909) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is (2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile.

Molecular Properties

Compound Name(2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile
PubChem CID134332909
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name(2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile
SMILESC=CC(/C=C(C(\C)=C(\C#N)CO)/C(C)C)CC
InChIInChI=1S/C15H23NO/c1-6-13(7-2)8-15(11(3)4)12(5)14(9-16)10-17/h6,8,11,13,17H,1,7,10H2,2-5H3/b14-12-,15-8-
InChIKeyRFNYMSYVWDYMDY-WMZMVQHGSA-N
XLogP3.61
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile?
The IUPAC name of (2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile (CID 134332909) is (2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile.
What is the SMILES notation for (2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile?
The canonical SMILES for (2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile is C=CC(/C=C(C(\C)=C(\C#N)CO)/C(C)C)CC.
What is the InChIKey of (2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile?
The InChIKey is RFNYMSYVWDYMDY-WMZMVQHGSA-N. The full InChI is InChI=1S/C15H23NO/c1-6-13(7-2)8-15(11(3)4)12(5)14(9-16)10-17/h6,8,11,13,17H,1,7,10H2,2-5H3/b14-12-,15-8-.
What are the key properties of (2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile?
(2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile has a molecular weight of 233.35 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-6-ethyl-2-(hydroxymethyl)-3-methyl-4-propan-2-ylocta-2,4,7-trienenitrile is sourced from PubChem (CID 134332909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).