(5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid

C15H25Cl2NO2 — CID 155002177

IUPAC(5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid
SMILESC/C(=C\C=C(/C)N(CCCl)CCCCl)CCCC(=O)O
InChIInChI=1S/C15H25Cl2NO2/c1-13(5-3-6-15(19)20)7-8-14(2)18(12-10-17)11-4-9-16/h7-8H,3-6,9-12H2,1-2H3,(H,19,20)/b13-7+,14-8+
InChIKeyIUOGHVPGQBNCQY-FNCQTZNRSA-N
MW322.28 g/mol
LogP4.26
Rot. Bonds11

About (5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid

(5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid (PubChem CID 155002177) has the molecular formula C15H25Cl2NO2 and a molecular weight of 322.28 g/mol. Its IUPAC name is (5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid.

Molecular Properties

Compound Name(5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid
PubChem CID155002177
Molecular FormulaC15H25Cl2NO2
Molecular Weight322.28 g/mol
Exact Mass321.13
IUPAC Name(5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid
SMILESC/C(=C\C=C(/C)N(CCCl)CCCCl)CCCC(=O)O
InChIInChI=1S/C15H25Cl2NO2/c1-13(5-3-6-15(19)20)7-8-14(2)18(12-10-17)11-4-9-16/h7-8H,3-6,9-12H2,1-2H3,(H,19,20)/b13-7+,14-8+
InChIKeyIUOGHVPGQBNCQY-FNCQTZNRSA-N
XLogP4.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chlorobutanoic acid chloride
CID 53421306
chloromethane;pentanedioic acid
CID 159659659
chloromethane;11-chloroundecanoic acid
CID 162366476
sodium;4-chlorobutanoic acid;hydride
CID 174361289
7-chloroheptanoic acid
CID 13188
5-(dibutylcarbamoylamino)-5-oxopentanoic acid
CID 28983456
acetamide;pentanedioic acid
CID 160895913
hexanedioic acid;propan-2-one
CID 158520683
1-chloropentane;tetracosanoic acid
CID 174847534
1-chloropentane;decanoic acid
CID 174719935
erbium;pentanedioic acid
CID 87931794
CID 87067075
CID 87067075

Frequently Asked Questions

What is the IUPAC name of (5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid?
The IUPAC name of (5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid (CID 155002177) is (5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid.
What is the SMILES notation for (5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid?
The canonical SMILES for (5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid is C/C(=C\C=C(/C)N(CCCl)CCCCl)CCCC(=O)O.
What is the InChIKey of (5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid?
The InChIKey is IUOGHVPGQBNCQY-FNCQTZNRSA-N. The full InChI is InChI=1S/C15H25Cl2NO2/c1-13(5-3-6-15(19)20)7-8-14(2)18(12-10-17)11-4-9-16/h7-8H,3-6,9-12H2,1-2H3,(H,19,20)/b13-7+,14-8+.
What are the key properties of (5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid?
(5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid has a molecular weight of 322.28 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-8-[2-chloroethyl(3-chloropropyl)amino]-5-methylnona-5,7-dienoic acid is sourced from PubChem (CID 155002177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).