bis(2-propylheptyl) (Z)-but-2-enedioate

C24H44O4 — CID 87108020

IUPACbis(2-propylheptyl) (Z)-but-2-enedioate
SMILESCCCCCC(CCC)COC(=O)/C=C\C(=O)OCC(CCC)CCCCC
InChIInChI=1S/C24H44O4/c1-5-9-11-15-21(13-7-3)19-27-23(25)17-18-24(26)28-20-22(14-8-4)16-12-10-6-2/h17-18,21-22H,5-16,19-20H2,1-4H3/b18-17-
InChIKeyQSBZDCGWKHEHSF-ZCXUNETKSA-N
MW396.61 g/mol
LogP6.62
Rot. Bonds18

About bis(2-propylheptyl) (Z)-but-2-enedioate

bis(2-propylheptyl) (Z)-but-2-enedioate (PubChem CID 87108020) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is bis(2-propylheptyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-propylheptyl) (Z)-but-2-enedioate
PubChem CID87108020
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Namebis(2-propylheptyl) (Z)-but-2-enedioate
SMILESCCCCCC(CCC)COC(=O)/C=C\C(=O)OCC(CCC)CCCCC
InChIInChI=1S/C24H44O4/c1-5-9-11-15-21(13-7-3)19-27-23(25)17-18-24(26)28-20-22(14-8-4)16-12-10-6-2/h17-18,21-22H,5-16,19-20H2,1-4H3/b18-17-
InChIKeyQSBZDCGWKHEHSF-ZCXUNETKSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.62
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

bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
bis(2-ethylpentyl) (Z)-but-2-enedioate
CID 171777570
2-octyldecyl prop-2-enoate
CID 71353023
2-propylundecyl acetate
CID 170849319
2-butyldodecyl prop-2-enoate
CID 141303705
2-ethylhexyl 4-amino-4-oxobut-2-enoate
CID 54105365
2-octyldodecyl hydrogen carbonate
CID 89413986
2-ethylhexyl 3-sulfanylprop-2-enoate
CID 175439862
bis(2-ethylhexyl) but-2-enedioate;dioctyltin
CID 158942844
2-ethylhexyl octadec-2-enoate
CID 91463457
2-butyloctyl carbamate
CID 22099120

Frequently Asked Questions

What is the IUPAC name of bis(2-propylheptyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2-propylheptyl) (Z)-but-2-enedioate (CID 87108020) is bis(2-propylheptyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2-propylheptyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2-propylheptyl) (Z)-but-2-enedioate is CCCCCC(CCC)COC(=O)/C=C\C(=O)OCC(CCC)CCCCC.
What is the InChIKey of bis(2-propylheptyl) (Z)-but-2-enedioate?
The InChIKey is QSBZDCGWKHEHSF-ZCXUNETKSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-9-11-15-21(13-7-3)19-27-23(25)17-18-24(26)28-20-22(14-8-4)16-12-10-6-2/h17-18,21-22H,5-16,19-20H2,1-4H3/b18-17-.
What are the key properties of bis(2-propylheptyl) (Z)-but-2-enedioate?
bis(2-propylheptyl) (Z)-but-2-enedioate has a molecular weight of 396.61 g/mol, XLogP of 6.62, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propylheptyl) (Z)-but-2-enedioate is sourced from PubChem (CID 87108020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).