(3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile

C10H13NO — CID 145312656

IUPAC(3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile
SMILESC=C(C)/C(=C\C=C/C)C(O)C#N
InChIInChI=1S/C10H13NO/c1-4-5-6-9(8(2)3)10(12)7-11/h4-6,10,12H,2H2,1,3H3/b5-4-,9-6+
InChIKeyMMNRFMKOIYMOKC-KMOPYBJPSA-N
MW163.22 g/mol
LogP1.95
Rot. Bonds3

About (3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile

(3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile (PubChem CID 145312656) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile
PubChem CID145312656
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile
SMILESC=C(C)/C(=C\C=C/C)C(O)C#N
InChIInChI=1S/C10H13NO/c1-4-5-6-9(8(2)3)10(12)7-11/h4-6,10,12H,2H2,1,3H3/b5-4-,9-6+
InChIKeyMMNRFMKOIYMOKC-KMOPYBJPSA-N
XLogP1.95
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile (CID 145312656) is (3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile is C=C(C)/C(=C\C=C/C)C(O)C#N.
What is the InChIKey of (3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile?
The InChIKey is MMNRFMKOIYMOKC-KMOPYBJPSA-N. The full InChI is InChI=1S/C10H13NO/c1-4-5-6-9(8(2)3)10(12)7-11/h4-6,10,12H,2H2,1,3H3/b5-4-,9-6+.
What are the key properties of (3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile?
(3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile has a molecular weight of 163.22 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2-hydroxy-3-prop-1-en-2-ylhepta-3,5-dienenitrile is sourced from PubChem (CID 145312656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).