2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid

C38H66O8 — CID 20563796

IUPAC2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid
SMILESC=C(C)C(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)C(=C)C)(CCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C38H66O8/c1-32(2)35(41)45-30-24-18-11-7-5-9-15-21-27-38(37(43)44,29-23-17-13-14-20-26-34(39)40)28-22-16-10-6-8-12-19-25-31-46-36(42)33(3)4/h1,3,5-31H2,2,4H3,(H,39,40)(H,43,44)
InChIKeyOGDXUTBRJRNLQI-UHFFFAOYSA-N
MW650.94 g/mol
LogP10.13
Rot. Bonds33

About 2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid

2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid (PubChem CID 20563796) has the molecular formula C38H66O8 and a molecular weight of 650.94 g/mol. Its IUPAC name is 2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid.

Molecular Properties

Compound Name2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid
PubChem CID20563796
Molecular FormulaC38H66O8
Molecular Weight650.94 g/mol
Exact Mass650.48
IUPAC Name2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid
SMILESC=C(C)C(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)C(=C)C)(CCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C38H66O8/c1-32(2)35(41)45-30-24-18-11-7-5-9-15-21-27-38(37(43)44,29-23-17-13-14-20-26-34(39)40)28-22-16-10-6-8-12-19-25-31-46-36(42)33(3)4/h1,3,5-31H2,2,4H3,(H,39,40)(H,43,44)
InChIKeyOGDXUTBRJRNLQI-UHFFFAOYSA-N
XLogP10.13
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.94
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid?
The IUPAC name of 2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid (CID 20563796) is 2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid.
What is the SMILES notation for 2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid?
The canonical SMILES for 2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid is C=C(C)C(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)C(=C)C)(CCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid?
The InChIKey is OGDXUTBRJRNLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66O8/c1-32(2)35(41)45-30-24-18-11-7-5-9-15-21-27-38(37(43)44,29-23-17-13-14-20-26-34(39)40)28-22-16-10-6-8-12-19-25-31-46-36(42)33(3)4/h1,3,5-31H2,2,4H3,(H,39,40)(H,43,44).
What are the key properties of 2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid?
2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid has a molecular weight of 650.94 g/mol, XLogP of 10.13, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[10-(2-methylprop-2-enoyloxy)decyl]decanedioic acid is sourced from PubChem (CID 20563796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).