dibutyl 2,3-dipropylbut-2-enedioate

C18H32O4 — CID 123631686

IUPACdibutyl 2,3-dipropylbut-2-enedioate
SMILESCCCCOC(=O)C(CCC)=C(CCC)C(=O)OCCCC
InChIInChI=1S/C18H32O4/c1-5-9-13-21-17(19)15(11-7-3)16(12-8-4)18(20)22-14-10-6-2/h5-14H2,1-4H3
InChIKeyZHKMVTCGEKYNIT-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.57
Rot. Bonds12

About dibutyl 2,3-dipropylbut-2-enedioate

dibutyl 2,3-dipropylbut-2-enedioate (PubChem CID 123631686) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is dibutyl 2,3-dipropylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl 2,3-dipropylbut-2-enedioate
PubChem CID123631686
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Namedibutyl 2,3-dipropylbut-2-enedioate
SMILESCCCCOC(=O)C(CCC)=C(CCC)C(=O)OCCCC
InChIInChI=1S/C18H32O4/c1-5-9-13-21-17(19)15(11-7-3)16(12-8-4)18(20)22-14-10-6-2/h5-14H2,1-4H3
InChIKeyZHKMVTCGEKYNIT-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctyl (Z)-2-hexyl-3-propylbut-2-enedioate
CID 88548872
dibutyl (Z)-2-hexyl-3-octylbut-2-enedioate
CID 88548926
dibutyl (Z)-2-hexyl-3-pentylbut-2-enedioate
CID 88549187
dibutyl (Z)-2-butyl-3-hexylbut-2-enedioate
CID 88549249
(E)-3-butoxycarbonyl-2-butylhept-2-enoic acid
CID 87506880
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
dioctyl 2-butyl-3-pentylbut-2-enedioate
CID 173381305
dioctyl 2-(2-methylpropyl)-3-propylbut-2-enedioate
CID 173381306
dipropyl (Z)-2-ethyl-3-propylbut-2-enedioate
CID 88549132

Frequently Asked Questions

What is the IUPAC name of dibutyl 2,3-dipropylbut-2-enedioate?
The IUPAC name of dibutyl 2,3-dipropylbut-2-enedioate (CID 123631686) is dibutyl 2,3-dipropylbut-2-enedioate.
What is the SMILES notation for dibutyl 2,3-dipropylbut-2-enedioate?
The canonical SMILES for dibutyl 2,3-dipropylbut-2-enedioate is CCCCOC(=O)C(CCC)=C(CCC)C(=O)OCCCC.
What is the InChIKey of dibutyl 2,3-dipropylbut-2-enedioate?
The InChIKey is ZHKMVTCGEKYNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-9-13-21-17(19)15(11-7-3)16(12-8-4)18(20)22-14-10-6-2/h5-14H2,1-4H3.
What are the key properties of dibutyl 2,3-dipropylbut-2-enedioate?
dibutyl 2,3-dipropylbut-2-enedioate has a molecular weight of 312.45 g/mol, XLogP of 4.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2,3-dipropylbut-2-enedioate is sourced from PubChem (CID 123631686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).