bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate

C23H40O5 — CID 89087175

IUPACbis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate
SMILESCC(=O)CCCCCC/C=C/CC(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C23H40O5/c1-18(2)16-27-22(25)15-21(23(26)28-17-19(3)4)14-12-10-8-6-7-9-11-13-20(5)24/h10,12,18-19,21H,6-9,11,13-17H2,1-5H3/b12-10+
InChIKeyYNDPVOOOWIMPAK-ZRDIBKRKSA-N
MW396.57 g/mol
LogP5.27
Rot. Bonds16

About bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate

bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate (PubChem CID 89087175) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate
PubChem CID89087175
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Namebis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate
SMILESCC(=O)CCCCCC/C=C/CC(CC(=O)OCC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C23H40O5/c1-18(2)16-27-22(25)15-21(23(26)28-17-19(3)4)14-12-10-8-6-7-9-11-13-20(5)24/h10,12,18-19,21H,6-9,11,13-17H2,1-5H3/b12-10+
InChIKeyYNDPVOOOWIMPAK-ZRDIBKRKSA-N
XLogP5.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 6438028
CID 6438028
CID 520413
CID 520413
CID 6504747
CID 6504747
CID 6436451
CID 6436451
CID 11759957
CID 11759957
CID 117309
CID 117309
CID 56936029
CID 56936029
CID 20833813
CID 20833813
CID 56936030
CID 56936030
CID 162870978
CID 162870978
CID 3028120
CID 3028120
CID 69471997
CID 69471997

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate?
The IUPAC name of bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate (CID 89087175) is bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate is CC(=O)CCCCCC/C=C/CC(CC(=O)OCC(C)C)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate?
The InChIKey is YNDPVOOOWIMPAK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H40O5/c1-18(2)16-27-22(25)15-21(23(26)28-17-19(3)4)14-12-10-8-6-7-9-11-13-20(5)24/h10,12,18-19,21H,6-9,11,13-17H2,1-5H3/b12-10+.
What are the key properties of bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate?
bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate has a molecular weight of 396.57 g/mol, XLogP of 5.27, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-[(E)-10-oxoundec-2-enyl]butanedioate is sourced from PubChem (CID 89087175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).