decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate

C44H80O2 — CID 152502629

IUPACdecan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(CC)CCCCCCC)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C44H80O2/c1-4-6-7-17-30-37-42(5-2)46-43(45)38(3)44(39-31-24-18-11-8-12-19-25-32-39,40-33-26-20-13-9-14-21-27-34-40)41-35-28-22-15-10-16-23-29-36-41/h39-42H,3-37H2,1-2H3
InChIKeyYDUIYRWCHVQNMV-UHFFFAOYSA-N
MW641.12 g/mol
LogP14.63
Rot. Bonds13

About decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate

decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate (PubChem CID 152502629) has the molecular formula C44H80O2 and a molecular weight of 641.12 g/mol. Its IUPAC name is decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namedecan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate
PubChem CID152502629
Molecular FormulaC44H80O2
Molecular Weight641.12 g/mol
Exact Mass640.62
IUPAC Namedecan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(CC)CCCCCCC)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C44H80O2/c1-4-6-7-17-30-37-42(5-2)46-43(45)38(3)44(39-31-24-18-11-8-12-19-25-32-39,40-33-26-20-13-9-14-21-27-34-40)41-35-28-22-15-10-16-23-29-36-41/h39-42H,3-37H2,1-2H3
InChIKeyYDUIYRWCHVQNMV-UHFFFAOYSA-N
XLogP14.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.12
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate 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

octan-3-yl 2-fluoroprop-2-enoate
CID 177306733
tetradecan-3-yl cyclobutanecarboxylate
CID 544011
tetradecan-3-yl cyclopropanecarboxylate
CID 549496
tridecan-3-yl cyclopropanecarboxylate
CID 549494
2-pentadecan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69472547
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
nonan-3-yl 2-methylpropanoate
CID 141408471
heptan-3-yl 2-methylidenebutanoate
CID 156770774
nonan-3-yl pyrrolidin-2-yl carbonate
CID 54338103
[(3S)-nonan-3-yl] acetate
CID 76967958
henicosan-3-yl hydrogen carbonate
CID 87300438

Frequently Asked Questions

What is the IUPAC name of decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate?
The IUPAC name of decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate (CID 152502629) is decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate.
What is the SMILES notation for decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate?
The canonical SMILES for decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate is C=C(C(=O)OC(CC)CCCCCCC)C(C1CCCCCCCCC1)(C1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate?
The InChIKey is YDUIYRWCHVQNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80O2/c1-4-6-7-17-30-37-42(5-2)46-43(45)38(3)44(39-31-24-18-11-8-12-19-25-32-39,40-33-26-20-13-9-14-21-27-34-40)41-35-28-22-15-10-16-23-29-36-41/h39-42H,3-37H2,1-2H3.
What are the key properties of decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate?
decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate has a molecular weight of 641.12 g/mol, XLogP of 14.63, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decan-3-yl 2-[tri(cyclodecyl)methyl]prop-2-enoate is sourced from PubChem (CID 152502629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).