2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid

C34H48O2 — CID 89261777

IUPAC2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(C1C#CCCCCCCC1)(C1C#CCCCCCCC1)C1C#CCCCCCCC1
InChIInChI=1S/C34H48O2/c1-29(33(35)36)34(30-23-17-11-5-2-6-12-18-24-30,31-25-19-13-7-3-8-14-20-26-31)32-27-21-15-9-4-10-16-22-28-32/h30-32H,1-17,19,21,23,25,27H2,(H,35,36)
InChIKeyKSBDNNOWAKZWON-UHFFFAOYSA-N
MW488.76 g/mol
LogP8.71
Rot. Bonds5

About 2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid

2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid (PubChem CID 89261777) has the molecular formula C34H48O2 and a molecular weight of 488.76 g/mol. Its IUPAC name is 2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid
PubChem CID89261777
Molecular FormulaC34H48O2
Molecular Weight488.76 g/mol
Exact Mass488.37
IUPAC Name2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(C1C#CCCCCCCC1)(C1C#CCCCCCCC1)C1C#CCCCCCCC1
InChIInChI=1S/C34H48O2/c1-29(33(35)36)34(30-23-17-11-5-2-6-12-18-24-30,31-25-19-13-7-3-8-14-20-26-31)32-27-21-15-9-4-10-16-22-28-32/h30-32H,1-17,19,21,23,25,27H2,(H,35,36)
InChIKeyKSBDNNOWAKZWON-UHFFFAOYSA-N
XLogP8.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid (CID 89261777) is 2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid is C=C(C(=O)O)C(C1C#CCCCCCCC1)(C1C#CCCCCCCC1)C1C#CCCCCCCC1.
What is the InChIKey of 2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid?
The InChIKey is KSBDNNOWAKZWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O2/c1-29(33(35)36)34(30-23-17-11-5-2-6-12-18-24-30,31-25-19-13-7-3-8-14-20-26-31)32-27-21-15-9-4-10-16-22-28-32/h30-32H,1-17,19,21,23,25,27H2,(H,35,36).
What are the key properties of 2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid?
2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid has a molecular weight of 488.76 g/mol, XLogP of 8.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tri(cyclodec-2-yn-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 89261777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).