N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane

C12H22ClNO — CID 145480758

IUPACN-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane
SMILESC=C/C=C(\C)N(CCCCl)C(C)=O.CC
InChIInChI=1S/C10H16ClNO.C2H6/c1-4-6-9(2)12(10(3)13)8-5-7-11;1-2/h4,6H,1,5,7-8H2,2-3H3;1-2H3/b9-6+;
InChIKeyKYVCWFXWPIEYRH-MLBSPLJJSA-N
MW231.77 g/mol
LogP3.58
Rot. Bonds5

About N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane

N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane (PubChem CID 145480758) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane
PubChem CID145480758
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC NameN-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane
SMILESC=C/C=C(\C)N(CCCCl)C(C)=O.CC
InChIInChI=1S/C10H16ClNO.C2H6/c1-4-6-9(2)12(10(3)13)8-5-7-11;1-2/h4,6H,1,5,7-8H2,2-3H3;1-2H3/b9-6+;
InChIKeyKYVCWFXWPIEYRH-MLBSPLJJSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-7-chloro-4-methylhepta-1,3-diene
CID 130195022
(2Z,4Z)-N-[(2E)-penta-2,4-dien-2-yl]-N-prop-1-en-2-ylhepta-2,4,6-trien-1-amine
CID 142288862
N-[(2E,4Z)-5-aminohexa-2,4-dien-2-yl]-N-[2-(methylamino)ethyl]acetamide
CID 134406748
N-acetyl-N-(2-chloroethyl)-2,2,2-trifluoroacetamide
CID 91691571
(5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid
CID 155002177
N-acetyl-N-decylacetamide
CID 57029087
ethane;N-methyl-N-pent-4-enylacetamide
CID 143214157
ethane;(3Z,6Z)-4-methylnona-1,3,6,8-tetraene
CID 142891665
3-chloro-N-methyl-N-prop-2-enylpropan-1-amine
CID 94252089
N-(2-chloroethyl)-N-methylacetamide
CID 63391485
N'-acetyl-N'-(2-aminoethyl)-N-(3-chloropropyl)oxamide
CID 108513777
(Z)-2-(3-chloropropyl)-2-[(E)-prop-1-enyl]pent-3-enoyl chloride
CID 56848166

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane?
The IUPAC name of N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane (CID 145480758) is N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane.
What is the SMILES notation for N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane?
The canonical SMILES for N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane is C=C/C=C(\C)N(CCCCl)C(C)=O.CC.
What is the InChIKey of N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane?
The InChIKey is KYVCWFXWPIEYRH-MLBSPLJJSA-N. The full InChI is InChI=1S/C10H16ClNO.C2H6/c1-4-6-9(2)12(10(3)13)8-5-7-11;1-2/h4,6H,1,5,7-8H2,2-3H3;1-2H3/b9-6+;.
What are the key properties of N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane?
N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane has a molecular weight of 231.77 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-[(2E)-penta-2,4-dien-2-yl]acetamide;ethane is sourced from PubChem (CID 145480758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).