3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid

C42H74O5 — CID 67599944

IUPAC3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid
SMILESCCCCOC(C)OC(=O)C(=C(C)C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C42H74O5/c1-4-5-33-46-35(3)47-41(45)39(34(2)40(43)44)42(36-27-21-15-9-6-10-16-22-28-36,37-29-23-17-11-7-12-18-24-30-37)38-31-25-19-13-8-14-20-26-32-38/h35-38H,4-33H2,1-3H3,(H,43,44)
InChIKeyMBYISPVKEVOQQI-UHFFFAOYSA-N
MW659.05 g/mol
LogP12.50
Rot. Bonds11

About 3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid

3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid (PubChem CID 67599944) has the molecular formula C42H74O5 and a molecular weight of 659.05 g/mol. Its IUPAC name is 3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid
PubChem CID67599944
Molecular FormulaC42H74O5
Molecular Weight659.05 g/mol
Exact Mass658.55
IUPAC Name3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid
SMILESCCCCOC(C)OC(=O)C(=C(C)C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C42H74O5/c1-4-5-33-46-35(3)47-41(45)39(34(2)40(43)44)42(36-27-21-15-9-6-10-16-22-28-36,37-29-23-17-11-7-12-18-24-30-37)38-31-25-19-13-8-14-20-26-32-38/h35-38H,4-33H2,1-3H3,(H,43,44)
InChIKeyMBYISPVKEVOQQI-UHFFFAOYSA-N
XLogP12.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid?
The IUPAC name of 3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid (CID 67599944) is 3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid?
The canonical SMILES for 3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid is CCCCOC(C)OC(=O)C(=C(C)C(=O)O)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of 3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid?
The InChIKey is MBYISPVKEVOQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74O5/c1-4-5-33-46-35(3)47-41(45)39(34(2)40(43)44)42(36-27-21-15-9-6-10-16-22-28-36,37-29-23-17-11-7-12-18-24-30-37)38-31-25-19-13-8-14-20-26-32-38/h35-38H,4-33H2,1-3H3,(H,43,44).
What are the key properties of 3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid?
3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid has a molecular weight of 659.05 g/mol, XLogP of 12.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butoxyethoxycarbonyl)-4,4,4-tri(cyclodecyl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 67599944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).