(2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide

C16H23NO2 — CID 88991079

IUPAC(2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide
SMILESC#CCCCC/C=C/C=C/C(=O)NCC1CCCO1
InChIInChI=1S/C16H23NO2/c1-2-3-4-5-6-7-8-9-12-16(18)17-14-15-11-10-13-19-15/h1,7-9,12,15H,3-6,10-11,13-14H2,(H,17,18)/b8-7+,12-9+
InChIKeyPEMJOCFJIDCYAY-ANKZSMJWSA-N
MW261.36 g/mol
LogP2.59
Rot. Bonds8

About (2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide

(2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide (PubChem CID 88991079) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide.

Molecular Properties

Compound Name(2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide
PubChem CID88991079
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide
SMILESC#CCCCC/C=C/C=C/C(=O)NCC1CCCO1
InChIInChI=1S/C16H23NO2/c1-2-3-4-5-6-7-8-9-12-16(18)17-14-15-11-10-13-19-15/h1,7-9,12,15H,3-6,10-11,13-14H2,(H,17,18)/b8-7+,12-9+
InChIKeyPEMJOCFJIDCYAY-ANKZSMJWSA-N
XLogP2.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide?
The IUPAC name of (2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide (CID 88991079) is (2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide.
What is the SMILES notation for (2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide?
The canonical SMILES for (2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide is C#CCCCC/C=C/C=C/C(=O)NCC1CCCO1.
What is the InChIKey of (2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide?
The InChIKey is PEMJOCFJIDCYAY-ANKZSMJWSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-3-4-5-6-7-8-9-12-16(18)17-14-15-11-10-13-19-15/h1,7-9,12,15H,3-6,10-11,13-14H2,(H,17,18)/b8-7+,12-9+.
What are the key properties of (2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide?
(2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide has a molecular weight of 261.36 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(oxolan-2-ylmethyl)undeca-2,4-dien-10-ynamide is sourced from PubChem (CID 88991079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).