2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid

C37H64O2 — CID 70006404

IUPAC2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid
SMILESC=CCC1CCCCCCC(C(C(=C)C(=O)O)(C2CCCCCCCCC2)C2CCCCCCCCC2)CC1
InChIInChI=1S/C37H64O2/c1-3-22-32-23-16-14-15-21-28-35(30-29-32)37(31(2)36(38)39,33-24-17-10-6-4-7-11-18-25-33)34-26-19-12-8-5-9-13-20-27-34/h3,32-35H,1-2,4-30H2,(H,38,39)
InChIKeyUIXYKHUNJMJCLG-UHFFFAOYSA-N
MW540.92 g/mol
LogP11.84
Rot. Bonds7

About 2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid

2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid (PubChem CID 70006404) has the molecular formula C37H64O2 and a molecular weight of 540.92 g/mol. Its IUPAC name is 2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid
PubChem CID70006404
Molecular FormulaC37H64O2
Molecular Weight540.92 g/mol
Exact Mass540.49
IUPAC Name2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid
SMILESC=CCC1CCCCCCC(C(C(=C)C(=O)O)(C2CCCCCCCCC2)C2CCCCCCCCC2)CC1
InChIInChI=1S/C37H64O2/c1-3-22-32-23-16-14-15-21-28-35(30-29-32)37(31(2)36(38)39,33-24-17-10-6-4-7-11-18-25-33)34-26-19-12-8-5-9-13-20-27-34/h3,32-35H,1-2,4-30H2,(H,38,39)
InChIKeyUIXYKHUNJMJCLG-UHFFFAOYSA-N
XLogP11.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.92
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid (CID 70006404) is 2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid is C=CCC1CCCCCCC(C(C(=C)C(=O)O)(C2CCCCCCCCC2)C2CCCCCCCCC2)CC1.
What is the InChIKey of 2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid?
The InChIKey is UIXYKHUNJMJCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64O2/c1-3-22-32-23-16-14-15-21-28-35(30-29-32)37(31(2)36(38)39,33-24-17-10-6-4-7-11-18-25-33)34-26-19-12-8-5-9-13-20-27-34/h3,32-35H,1-2,4-30H2,(H,38,39).
What are the key properties of 2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid?
2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid has a molecular weight of 540.92 g/mol, XLogP of 11.84, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(cyclodecyl)-(4-prop-2-enylcyclodecyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 70006404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).