bis(2-chloroethyl) (E)-2-methylbut-2-enedioate

C9H12Cl2O4 — CID 87337015

IUPACbis(2-chloroethyl) (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OCCCl)C(=O)OCCCl
InChIInChI=1S/C9H12Cl2O4/c1-7(9(13)15-5-3-11)6-8(12)14-4-2-10/h6H,2-5H2,1H3/b7-6+
InChIKeyIXQJKUSFQBMWSW-VOTSOKGWSA-N
MW255.10 g/mol
LogP1.50
Rot. Bonds6

About bis(2-chloroethyl) (E)-2-methylbut-2-enedioate

bis(2-chloroethyl) (E)-2-methylbut-2-enedioate (PubChem CID 87337015) has the molecular formula C9H12Cl2O4 and a molecular weight of 255.10 g/mol. Its IUPAC name is bis(2-chloroethyl) (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namebis(2-chloroethyl) (E)-2-methylbut-2-enedioate
PubChem CID87337015
Molecular FormulaC9H12Cl2O4
Molecular Weight255.10 g/mol
Exact Mass254.01
IUPAC Namebis(2-chloroethyl) (E)-2-methylbut-2-enedioate
SMILESC/C(=C\C(=O)OCCCl)C(=O)OCCCl
InChIInChI=1S/C9H12Cl2O4/c1-7(9(13)15-5-3-11)6-8(12)14-4-2-10/h6H,2-5H2,1H3/b7-6+
InChIKeyIXQJKUSFQBMWSW-VOTSOKGWSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-propyl 2-methylbut-2-enedioate
CID 175490226
3-methyl-4-oxo-4-(2-prop-2-enoyloxyethoxy)but-2-enoic acid
CID 90702517
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
1-O-hexyl 4-O-(2-oxopropyl) (Z)-2-methylbut-2-enedioate
CID 139903653
2-chloroethyl prop-2-enoate;ruthenium
CID 90254573
2-chloroethyl prop-2-enoate
CID 16627
1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate
CID 174472902
3-chloropropyl 2-oxopropanoate
CID 55302945
(E)-3-methyl-4-oxo-4-pentoxybut-2-enoic acid
CID 21411329
(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
CID 174918745
(Z)-2-methyl-4-oxo-4-propoxybut-2-enoic acid
CID 87197934
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl) (E)-2-methylbut-2-enedioate?
The IUPAC name of bis(2-chloroethyl) (E)-2-methylbut-2-enedioate (CID 87337015) is bis(2-chloroethyl) (E)-2-methylbut-2-enedioate.
What is the SMILES notation for bis(2-chloroethyl) (E)-2-methylbut-2-enedioate?
The canonical SMILES for bis(2-chloroethyl) (E)-2-methylbut-2-enedioate is C/C(=C\C(=O)OCCCl)C(=O)OCCCl.
What is the InChIKey of bis(2-chloroethyl) (E)-2-methylbut-2-enedioate?
The InChIKey is IXQJKUSFQBMWSW-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H12Cl2O4/c1-7(9(13)15-5-3-11)6-8(12)14-4-2-10/h6H,2-5H2,1H3/b7-6+.
What are the key properties of bis(2-chloroethyl) (E)-2-methylbut-2-enedioate?
bis(2-chloroethyl) (E)-2-methylbut-2-enedioate has a molecular weight of 255.10 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl) (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 87337015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).