dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate

C16H26Cl2O4 — CID 90730410

IUPACdibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate
SMILESCCCCOC(=O)C=C(C(=O)OCCCC)C(CCl)CCCl
InChIInChI=1S/C16H26Cl2O4/c1-3-5-9-21-15(19)11-14(13(12-18)7-8-17)16(20)22-10-6-4-2/h11,13H,3-10,12H2,1-2H3
InChIKeyBDQPRYSKSBGQIS-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.08
Rot. Bonds12

About dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate

dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate (PubChem CID 90730410) has the molecular formula C16H26Cl2O4 and a molecular weight of 353.29 g/mol. Its IUPAC name is dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate.

Molecular Properties

Compound Namedibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate
PubChem CID90730410
Molecular FormulaC16H26Cl2O4
Molecular Weight353.29 g/mol
Exact Mass352.12
IUPAC Namedibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate
SMILESCCCCOC(=O)C=C(C(=O)OCCCC)C(CCl)CCCl
InChIInChI=1S/C16H26Cl2O4/c1-3-5-9-21-15(19)11-14(13(12-18)7-8-17)16(20)22-10-6-4-2/h11,13H,3-10,12H2,1-2H3
InChIKeyBDQPRYSKSBGQIS-UHFFFAOYSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-5-chloro-2-ethylidenepentanoate
CID 135018725
Ethyl 14-chloro-2-(1-methylethyl)-5,9,13-trimethyl-2,4,8,12-tetradecatetraenoate
CID 54546229
diethyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate
CID 87865505
dibutyl (Z)-2-(1,4-dichlorobutan-2-yl)but-2-enedioate
CID 87865558
Diethyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate
CID 90900701
diethyl (Z)-2-(3-chloropropyl)but-2-enedioate
CID 118131527
tert-butyl 5,6-dichloro-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclohexa-1,3-diene-1-carboxylate
CID 124123953
bis(1,1-dichloropropan-2-yl) (E)-2-(2-methylpropyl)but-2-enedioate
CID 139632128
ethyl (2E,4E,8E,12E)-14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate
CID 140376007
diethyl (E)-4-(3-chloropropyl)-2-ethenylpent-2-enedioate
CID 143466750
diethyl (Z)-2-pentan-3-ylbut-2-enedioate
CID 145858075
ethyl (2Z,4E,8E,12E)-14-chloro-5,9,13-trimethyl-2-propan-2-yltetradeca-2,4,8,12-tetraenoate
CID 10384306

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
The IUPAC name of dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate (CID 90730410) is dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate.
What is the SMILES notation for dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
The canonical SMILES for dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate is CCCCOC(=O)C=C(C(=O)OCCCC)C(CCl)CCCl.
What is the InChIKey of dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
The InChIKey is BDQPRYSKSBGQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2O4/c1-3-5-9-21-15(19)11-14(13(12-18)7-8-17)16(20)22-10-6-4-2/h11,13H,3-10,12H2,1-2H3.
What are the key properties of dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate?
dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate has a molecular weight of 353.29 g/mol, XLogP of 4.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(1,4-dichlorobutan-2-yl)but-2-enedioate is sourced from PubChem (CID 90730410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).