3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate

C31H50O10 — CID 59087626

IUPAC3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate
SMILESC=C(C)C(=O)OCCCC(CC(CC(CCCOC(=O)C(=C)C)C(=O)OCCCC)C(=O)OC)C(=O)OCCCC
InChIInChI=1S/C31H50O10/c1-8-10-16-40-30(35)24(14-12-18-38-27(32)22(3)4)20-26(29(34)37-7)21-25(31(36)41-17-11-9-2)15-13-19-39-28(33)23(5)6/h24-26H,3,5,8-21H2,1-2,4,6-7H3
InChIKeyYXJZLPKNPDVZRL-UHFFFAOYSA-N
MW582.73 g/mol
LogP5.27
Rot. Bonds23

About 3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate

3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate (PubChem CID 59087626) has the molecular formula C31H50O10 and a molecular weight of 582.73 g/mol. Its IUPAC name is 3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate.

Molecular Properties

Compound Name3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate
PubChem CID59087626
Molecular FormulaC31H50O10
Molecular Weight582.73 g/mol
Exact Mass582.34
IUPAC Name3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate
SMILESC=C(C)C(=O)OCCCC(CC(CC(CCCOC(=O)C(=C)C)C(=O)OCCCC)C(=O)OC)C(=O)OCCCC
InChIInChI=1S/C31H50O10/c1-8-10-16-40-30(35)24(14-12-18-38-27(32)22(3)4)20-26(29(34)37-7)21-25(31(36)41-17-11-9-2)15-13-19-39-28(33)23(5)6/h24-26H,3,5,8-21H2,1-2,4,6-7H3
InChIKeyYXJZLPKNPDVZRL-UHFFFAOYSA-N
XLogP5.27
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate with MolForge

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Related Compounds

butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
butyl 2-methylprop-2-enoate;methyl 2-hydroxyprop-2-enoate
CID 174887030
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
2-ethyl-5-(2-methylprop-2-enoyloxy)pentanoic acid
CID 140531470
butyl 2-methylprop-2-enoate;methyl methanesulfonate
CID 175093027
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid
CID 87746717

Frequently Asked Questions

What is the IUPAC name of 3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate?
The IUPAC name of 3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate (CID 59087626) is 3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate.
What is the SMILES notation for 3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate?
The canonical SMILES for 3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate is C=C(C)C(=O)OCCCC(CC(CC(CCCOC(=O)C(=C)C)C(=O)OCCCC)C(=O)OC)C(=O)OCCCC.
What is the InChIKey of 3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate?
The InChIKey is YXJZLPKNPDVZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O10/c1-8-10-16-40-30(35)24(14-12-18-38-27(32)22(3)4)20-26(29(34)37-7)21-25(31(36)41-17-11-9-2)15-13-19-39-28(33)23(5)6/h24-26H,3,5,8-21H2,1-2,4,6-7H3.
What are the key properties of 3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate?
3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate has a molecular weight of 582.73 g/mol, XLogP of 5.27, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,7-O-dibutyl 5-O-methyl 1,11-bis(2-methylprop-2-enoyloxy)undecane-3,5,7-tricarboxylate is sourced from PubChem (CID 59087626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).