(2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide

C15H21NO2 — CID 88990997

IUPAC(2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide
SMILESC#CCCC/C=C/C=C/C(=O)NCC1CCCO1
InChIInChI=1S/C15H21NO2/c1-2-3-4-5-6-7-8-11-15(17)16-13-14-10-9-12-18-14/h1,6-8,11,14H,3-5,9-10,12-13H2,(H,16,17)/b7-6+,11-8+
InChIKeyWKBMAUJOBZDPNB-HRCSPUOPSA-N
MW247.34 g/mol
LogP2.20
Rot. Bonds7

About (2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide

(2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide (PubChem CID 88990997) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide.

Molecular Properties

Compound Name(2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide
PubChem CID88990997
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide
SMILESC#CCCC/C=C/C=C/C(=O)NCC1CCCO1
InChIInChI=1S/C15H21NO2/c1-2-3-4-5-6-7-8-11-15(17)16-13-14-10-9-12-18-14/h1,6-8,11,14H,3-5,9-10,12-13H2,(H,16,17)/b7-6+,11-8+
InChIKeyWKBMAUJOBZDPNB-HRCSPUOPSA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.20
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)deca-2,4-dien-9-ynamide?
The IUPAC name of (2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide (CID 88990997) is (2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide.
What is the SMILES notation for (2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide?
The canonical SMILES for (2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide is C#CCCC/C=C/C=C/C(=O)NCC1CCCO1.
What is the InChIKey of (2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide?
The InChIKey is WKBMAUJOBZDPNB-HRCSPUOPSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-3-4-5-6-7-8-11-15(17)16-13-14-10-9-12-18-14/h1,6-8,11,14H,3-5,9-10,12-13H2,(H,16,17)/b7-6+,11-8+.
What are the key properties of (2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide?
(2E,4E)-N-(oxolan-2-ylmethyl)deca-2,4-dien-9-ynamide has a molecular weight of 247.34 g/mol, XLogP of 2.20, 7 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)deca-2,4-dien-9-ynamide is sourced from PubChem (CID 88990997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).