N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide

C13H18ClNO — CID 138483209

IUPACN-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide
SMILESC=C(Cl)/C(=C\C(=C/C)CC)C(=C)NC(C)=O
InChIInChI=1S/C13H18ClNO/c1-6-12(7-2)8-13(9(3)14)10(4)15-11(5)16/h6,8H,3-4,7H2,1-2,5H3,(H,15,16)/b12-6-,13-8+
InChIKeyBISSXPAGIPUVIT-RRDHLIHNSA-N
MW239.75 g/mol
LogP3.67
Rot. Bonds5

About N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide

N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide (PubChem CID 138483209) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide
PubChem CID138483209
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide
SMILESC=C(Cl)/C(=C\C(=C/C)CC)C(=C)NC(C)=O
InChIInChI=1S/C13H18ClNO/c1-6-12(7-2)8-13(9(3)14)10(4)15-11(5)16/h6,8H,3-4,7H2,1-2,5H3,(H,15,16)/b12-6-,13-8+
InChIKeyBISSXPAGIPUVIT-RRDHLIHNSA-N
XLogP3.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide?
The IUPAC name of N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide (CID 138483209) is N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide.
What is the SMILES notation for N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide?
The canonical SMILES for N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide is C=C(Cl)/C(=C\C(=C/C)CC)C(=C)NC(C)=O.
What is the InChIKey of N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide?
The InChIKey is BISSXPAGIPUVIT-RRDHLIHNSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-6-12(7-2)8-13(9(3)14)10(4)15-11(5)16/h6,8H,3-4,7H2,1-2,5H3,(H,15,16)/b12-6-,13-8+.
What are the key properties of N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide?
N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide has a molecular weight of 239.75 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z)-3-(1-chloroethenyl)-5-ethylhepta-1,3,5-trien-2-yl]acetamide is sourced from PubChem (CID 138483209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).