bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate

C24H44O6 — CID 54603844

IUPACbis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate
SMILESCCCCOCCOC(=O)CC(/C=C(/C)CC(C)(C)C)C(=O)OCCOCCCC
InChIInChI=1S/C24H44O6/c1-7-9-11-27-13-15-29-22(25)18-21(17-20(3)19-24(4,5)6)23(26)30-16-14-28-12-10-8-2/h17,21H,7-16,18-19H2,1-6H3/b20-17-
InChIKeyFBEWUFDEEMXRNN-JZJYNLBNSA-N
MW428.61 g/mol
LogP5.09
Rot. Bonds17

About bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate

bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate (PubChem CID 54603844) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate.

Molecular Properties

Compound Namebis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate
PubChem CID54603844
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Namebis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate
SMILESCCCCOCCOC(=O)CC(/C=C(/C)CC(C)(C)C)C(=O)OCCOCCCC
InChIInChI=1S/C24H44O6/c1-7-9-11-27-13-15-29-22(25)18-21(17-20(3)19-24(4,5)6)23(26)30-16-14-28-12-10-8-2/h17,21H,7-16,18-19H2,1-6H3/b20-17-
InChIKeyFBEWUFDEEMXRNN-JZJYNLBNSA-N
XLogP5.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate?
The IUPAC name of bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate (CID 54603844) is bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate.
What is the SMILES notation for bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate?
The canonical SMILES for bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate is CCCCOCCOC(=O)CC(/C=C(/C)CC(C)(C)C)C(=O)OCCOCCCC.
What is the InChIKey of bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate?
The InChIKey is FBEWUFDEEMXRNN-JZJYNLBNSA-N. The full InChI is InChI=1S/C24H44O6/c1-7-9-11-27-13-15-29-22(25)18-21(17-20(3)19-24(4,5)6)23(26)30-16-14-28-12-10-8-2/h17,21H,7-16,18-19H2,1-6H3/b20-17-.
What are the key properties of bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate?
bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate has a molecular weight of 428.61 g/mol, XLogP of 5.09, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxyethyl) 2-[(Z)-2,4,4-trimethylpent-1-enyl]butanedioate is sourced from PubChem (CID 54603844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).