(E)-11-oxoundec-2-en-6-ynenitrile

C11H13NO — CID 102308525

IUPAC(E)-11-oxoundec-2-en-6-ynenitrile
SMILESN#C/C=C/CCC#CCCCC=O
InChIInChI=1S/C11H13NO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h6,8,11H,2,4-5,7,9H2/b8-6+
InChIKeyXXROGUUNDLRGAA-SOFGYWHQSA-N
MW175.23 g/mol
LogP2.22
Rot. Bonds5

About (E)-11-oxoundec-2-en-6-ynenitrile

(E)-11-oxoundec-2-en-6-ynenitrile (PubChem CID 102308525) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (E)-11-oxoundec-2-en-6-ynenitrile.

Molecular Properties

Compound Name(E)-11-oxoundec-2-en-6-ynenitrile
PubChem CID102308525
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(E)-11-oxoundec-2-en-6-ynenitrile
SMILESN#C/C=C/CCC#CCCCC=O
InChIInChI=1S/C11H13NO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h6,8,11H,2,4-5,7,9H2/b8-6+
InChIKeyXXROGUUNDLRGAA-SOFGYWHQSA-N
XLogP2.22
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-11-cyanoundec-10-en-6-ynoic acid
CID 10976610
6-aminohex-5-ynal
CID 163492423
cyanamide;pentanedial
CID 174727970
pentadec-4-ynal
CID 15530597
octadec-6-ynal
CID 87656650
20-oxoicosanenitrile
CID 54108861
5-hydroxypent-2-enenitrile
CID 548826
(2E,8E)-deca-2,8-dienenitrile
CID 129206584
(2E,8Z)-undeca-2,8-dienenitrile
CID 129206614
(E)-undec-2-enenitrile
CID 6538104
(2E,8E)-tetradeca-2,8-dienenitrile
CID 129206648
(2E,7E)-dodeca-2,7,11-trienenitrile
CID 101282338

Frequently Asked Questions

What is the IUPAC name of (E)-11-oxoundec-2-en-6-ynenitrile?
The IUPAC name of (E)-11-oxoundec-2-en-6-ynenitrile (CID 102308525) is (E)-11-oxoundec-2-en-6-ynenitrile.
What is the SMILES notation for (E)-11-oxoundec-2-en-6-ynenitrile?
The canonical SMILES for (E)-11-oxoundec-2-en-6-ynenitrile is N#C/C=C/CCC#CCCCC=O.
What is the InChIKey of (E)-11-oxoundec-2-en-6-ynenitrile?
The InChIKey is XXROGUUNDLRGAA-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H13NO/c12-10-8-6-4-2-1-3-5-7-9-11-13/h6,8,11H,2,4-5,7,9H2/b8-6+.
What are the key properties of (E)-11-oxoundec-2-en-6-ynenitrile?
(E)-11-oxoundec-2-en-6-ynenitrile has a molecular weight of 175.23 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-oxoundec-2-en-6-ynenitrile is sourced from PubChem (CID 102308525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).