(Z)-3-ethyl-4-hydroxyhept-2-enenitrile

C9H15NO — CID 134890167

IUPAC(Z)-3-ethyl-4-hydroxyhept-2-enenitrile
SMILESCCCC(O)/C(=C\C#N)CC
InChIInChI=1S/C9H15NO/c1-3-5-9(11)8(4-2)6-7-10/h6,9,11H,3-5H2,1-2H3/b8-6-
InChIKeyQNAWDJXNZSFEKD-VURMDHGXSA-N
MW153.22 g/mol
LogP2.01
Rot. Bonds4

About (Z)-3-ethyl-4-hydroxyhept-2-enenitrile

(Z)-3-ethyl-4-hydroxyhept-2-enenitrile (PubChem CID 134890167) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (Z)-3-ethyl-4-hydroxyhept-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-ethyl-4-hydroxyhept-2-enenitrile
PubChem CID134890167
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(Z)-3-ethyl-4-hydroxyhept-2-enenitrile
SMILESCCCC(O)/C(=C\C#N)CC
InChIInChI=1S/C9H15NO/c1-3-5-9(11)8(4-2)6-7-10/h6,9,11H,3-5H2,1-2H3/b8-6-
InChIKeyQNAWDJXNZSFEKD-VURMDHGXSA-N
XLogP2.01
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethyl-4-hydroxyhept-2-enenitrile?
The IUPAC name of (Z)-3-ethyl-4-hydroxyhept-2-enenitrile (CID 134890167) is (Z)-3-ethyl-4-hydroxyhept-2-enenitrile.
What is the SMILES notation for (Z)-3-ethyl-4-hydroxyhept-2-enenitrile?
The canonical SMILES for (Z)-3-ethyl-4-hydroxyhept-2-enenitrile is CCCC(O)/C(=C\C#N)CC.
What is the InChIKey of (Z)-3-ethyl-4-hydroxyhept-2-enenitrile?
The InChIKey is QNAWDJXNZSFEKD-VURMDHGXSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-5-9(11)8(4-2)6-7-10/h6,9,11H,3-5H2,1-2H3/b8-6-.
What are the key properties of (Z)-3-ethyl-4-hydroxyhept-2-enenitrile?
(Z)-3-ethyl-4-hydroxyhept-2-enenitrile has a molecular weight of 153.22 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethyl-4-hydroxyhept-2-enenitrile is sourced from PubChem (CID 134890167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).