2,3,3-tri(cyclodecyl)prop-2-enoic acid

C33H58O2 — CID 19602211

IUPAC2,3,3-tri(cyclodecyl)prop-2-enoic acid
SMILESO=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C33H58O2/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29/h28-30H,1-27H2,(H,34,35)
InChIKeyGKFJSVQKNBKMKU-UHFFFAOYSA-N
MW486.83 g/mol
LogP10.79
Rot. Bonds4

About 2,3,3-tri(cyclodecyl)prop-2-enoic acid

2,3,3-tri(cyclodecyl)prop-2-enoic acid (PubChem CID 19602211) has the molecular formula C33H58O2 and a molecular weight of 486.83 g/mol. Its IUPAC name is 2,3,3-tri(cyclodecyl)prop-2-enoic acid.

Molecular Properties

Compound Name2,3,3-tri(cyclodecyl)prop-2-enoic acid
PubChem CID19602211
Molecular FormulaC33H58O2
Molecular Weight486.83 g/mol
Exact Mass486.44
IUPAC Name2,3,3-tri(cyclodecyl)prop-2-enoic acid
SMILESO=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C33H58O2/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29/h28-30H,1-27H2,(H,34,35)
InChIKeyGKFJSVQKNBKMKU-UHFFFAOYSA-N
XLogP10.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(E)-2,3-dicyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The IUPAC name of 2,3,3-tri(cyclodecyl)prop-2-enoic acid (CID 19602211) is 2,3,3-tri(cyclodecyl)prop-2-enoic acid.
What is the SMILES notation for 2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The canonical SMILES for 2,3,3-tri(cyclodecyl)prop-2-enoic acid is O=C(O)C(=C(C1CCCCCCCCC1)C1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of 2,3,3-tri(cyclodecyl)prop-2-enoic acid?
The InChIKey is GKFJSVQKNBKMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O2/c34-33(35)32(30-26-20-14-8-3-9-15-21-27-30)31(28-22-16-10-4-1-5-11-17-23-28)29-24-18-12-6-2-7-13-19-25-29/h28-30H,1-27H2,(H,34,35).
What are the key properties of 2,3,3-tri(cyclodecyl)prop-2-enoic acid?
2,3,3-tri(cyclodecyl)prop-2-enoic acid has a molecular weight of 486.83 g/mol, XLogP of 10.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-tri(cyclodecyl)prop-2-enoic acid is sourced from PubChem (CID 19602211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).