N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide

C18H27NO — CID 11311853

IUPACN-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide
SMILESC=CCC(CC=C)N(CC#CCCCCC)C(=O)C=C
InChIInChI=1S/C18H27NO/c1-5-9-10-11-12-13-16-19(18(20)8-4)17(14-6-2)15-7-3/h6-8,17H,2-5,9-11,14-16H2,1H3
InChIKeyCBIIYMDIISQAMB-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.11
Rot. Bonds10

About N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide

N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide (PubChem CID 11311853) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide.

Molecular Properties

Compound NameN-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide
PubChem CID11311853
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide
SMILESC=CCC(CC=C)N(CC#CCCCCC)C(=O)C=C
InChIInChI=1S/C18H27NO/c1-5-9-10-11-12-13-16-19(18(20)8-4)17(14-6-2)15-7-3/h6-8,17H,2-5,9-11,14-16H2,1H3
InChIKeyCBIIYMDIISQAMB-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide?
The IUPAC name of N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide (CID 11311853) is N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide.
What is the SMILES notation for N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide?
The canonical SMILES for N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide is C=CCC(CC=C)N(CC#CCCCCC)C(=O)C=C.
What is the InChIKey of N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide?
The InChIKey is CBIIYMDIISQAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-5-9-10-11-12-13-16-19(18(20)8-4)17(14-6-2)15-7-3/h6-8,17H,2-5,9-11,14-16H2,1H3.
What are the key properties of N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide?
N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide has a molecular weight of 273.42 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hepta-1,6-dien-4-yl-N-oct-2-ynylprop-2-enamide is sourced from PubChem (CID 11311853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).