bis(octadec-9-enyl) 2-methylbutanedioate

C41H76O4 — CID 90756490

IUPACbis(octadec-9-enyl) 2-methylbutanedioate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CC(C)C(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C41H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-40(42)38-39(3)41(43)45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,4-17,22-38H2,1-3H3
InChIKeyQPINLMWLAJAFOW-UHFFFAOYSA-N
MW633.06 g/mol
LogP13.17
Rot. Bonds35

About bis(octadec-9-enyl) 2-methylbutanedioate

bis(octadec-9-enyl) 2-methylbutanedioate (PubChem CID 90756490) has the molecular formula C41H76O4 and a molecular weight of 633.06 g/mol. Its IUPAC name is bis(octadec-9-enyl) 2-methylbutanedioate.

Molecular Properties

Compound Namebis(octadec-9-enyl) 2-methylbutanedioate
PubChem CID90756490
Molecular FormulaC41H76O4
Molecular Weight633.06 g/mol
Exact Mass632.57
IUPAC Namebis(octadec-9-enyl) 2-methylbutanedioate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)CC(C)C(=O)OCCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C41H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-40(42)38-39(3)41(43)45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,4-17,22-38H2,1-3H3
InChIKeyQPINLMWLAJAFOW-UHFFFAOYSA-N
XLogP13.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(octadec-9-enyl) 2-methylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
CID 71429152
ditridecyl 2-[(E)-henicos-15-enyl]butanedioate
CID 101277033
ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991
2-[1-carboxy-3-[(Z)-octadec-9-enoxy]-3-oxopropyl]sulfanyl-4-[(Z)-octadec-9-enoxy]-4-oxobutanoic acid
CID 14694262
ditridecyl 2-[(E)-icos-4-enyl]butanedioate
CID 101276983
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853

Frequently Asked Questions

What is the IUPAC name of bis(octadec-9-enyl) 2-methylbutanedioate?
The IUPAC name of bis(octadec-9-enyl) 2-methylbutanedioate (CID 90756490) is bis(octadec-9-enyl) 2-methylbutanedioate.
What is the SMILES notation for bis(octadec-9-enyl) 2-methylbutanedioate?
The canonical SMILES for bis(octadec-9-enyl) 2-methylbutanedioate is CCCCCCCCC=CCCCCCCCCOC(=O)CC(C)C(=O)OCCCCCCCCC=CCCCCCCCC.
What is the InChIKey of bis(octadec-9-enyl) 2-methylbutanedioate?
The InChIKey is QPINLMWLAJAFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-40(42)38-39(3)41(43)45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,39H,4-17,22-38H2,1-3H3.
What are the key properties of bis(octadec-9-enyl) 2-methylbutanedioate?
bis(octadec-9-enyl) 2-methylbutanedioate has a molecular weight of 633.06 g/mol, XLogP of 13.17, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadec-9-enyl) 2-methylbutanedioate is sourced from PubChem (CID 90756490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).