2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid

C45H78O4 — CID 67067145

IUPAC2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C45H78O4/c46-43(47)41(37-29-21-13-5-1-6-14-22-30-37)42(44(48)49)45(38-31-23-15-7-2-8-16-24-32-38,39-33-25-17-9-3-10-18-26-34-39)40-35-27-19-11-4-12-20-28-36-40/h37-40H,1-36H2,(H,46,47)(H,48,49)
InChIKeyQRUCYGSVJLPRSO-UHFFFAOYSA-N
MW683.11 g/mol
LogP14.00
Rot. Bonds7

About 2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid

2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid (PubChem CID 67067145) has the molecular formula C45H78O4 and a molecular weight of 683.11 g/mol. Its IUPAC name is 2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid.

Molecular Properties

Compound Name2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid
PubChem CID67067145
Molecular FormulaC45H78O4
Molecular Weight683.11 g/mol
Exact Mass682.59
IUPAC Name2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid
SMILESO=C(O)C(=C(C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C45H78O4/c46-43(47)41(37-29-21-13-5-1-6-14-22-30-37)42(44(48)49)45(38-31-23-15-7-2-8-16-24-32-38,39-33-25-17-9-3-10-18-26-34-39)40-35-27-19-11-4-12-20-28-36-40/h37-40H,1-36H2,(H,46,47)(H,48,49)
InChIKeyQRUCYGSVJLPRSO-UHFFFAOYSA-N
XLogP14.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.11
LogP ≤ 514.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclododecyl-3-[tri(cyclododecyl)methyl]but-2-enedioic acid
CID 69460941
2,3,3-tri(cyclodecyl)prop-2-enoic acid
CID 19602211
CID 66648635
CID 66648635
chloromethane;cyclohexanecarboxylic acid
CID 160928112
(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 67912160
CID 66648501
CID 66648501
2-cyclododecyl-2-oxoacetic acid
CID 20976833
cyclododecylmethyl 3,3-di(cyclododecyl)-2-[tri(cyclododecyl)methyl]prop-2-enoate
CID 87380242
cyclotetracosanecarboxylic acid
CID 176986816
cyclohexanecarboxylic acid
CID 11286469
cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056
silyl 2,2,2-tricyclohexylacetate
CID 123833910

Frequently Asked Questions

What is the IUPAC name of 2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid?
The IUPAC name of 2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid (CID 67067145) is 2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid.
What is the SMILES notation for 2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid?
The canonical SMILES for 2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid is O=C(O)C(=C(C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of 2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid?
The InChIKey is QRUCYGSVJLPRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78O4/c46-43(47)41(37-29-21-13-5-1-6-14-22-30-37)42(44(48)49)45(38-31-23-15-7-2-8-16-24-32-38,39-33-25-17-9-3-10-18-26-34-39)40-35-27-19-11-4-12-20-28-36-40/h37-40H,1-36H2,(H,46,47)(H,48,49).
What are the key properties of 2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid?
2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid has a molecular weight of 683.11 g/mol, XLogP of 14.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclodecyl-3-[tri(cyclodecyl)methyl]but-2-enedioic acid is sourced from PubChem (CID 67067145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).