3-(2-non-1-ynylphenyl)prop-2-enoic acid

C18H22O2 — CID 76841458

IUPAC3-(2-non-1-ynylphenyl)prop-2-enoic acid
SMILESCCCCCCCC#Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)14-15-18(19)20/h9-10,12-15H,2-7H2,1H3,(H,19,20)
InChIKeyDDCSSZGHZYTYII-UHFFFAOYSA-N
MW270.37 g/mol
LogP4.50
Rot. Bonds7

About 3-(2-non-1-ynylphenyl)prop-2-enoic acid

3-(2-non-1-ynylphenyl)prop-2-enoic acid (PubChem CID 76841458) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-(2-non-1-ynylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-non-1-ynylphenyl)prop-2-enoic acid
PubChem CID76841458
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name3-(2-non-1-ynylphenyl)prop-2-enoic acid
SMILESCCCCCCCC#Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)14-15-18(19)20/h9-10,12-15H,2-7H2,1H3,(H,19,20)
InChIKeyDDCSSZGHZYTYII-UHFFFAOYSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(2-non-1-ynylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-non-1-ynylphenyl)prop-2-enoic acid (CID 76841458) is 3-(2-non-1-ynylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-non-1-ynylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-non-1-ynylphenyl)prop-2-enoic acid is CCCCCCCC#Cc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-(2-non-1-ynylphenyl)prop-2-enoic acid?
The InChIKey is DDCSSZGHZYTYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13-17(16)14-15-18(19)20/h9-10,12-15H,2-7H2,1H3,(H,19,20).
What are the key properties of 3-(2-non-1-ynylphenyl)prop-2-enoic acid?
3-(2-non-1-ynylphenyl)prop-2-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-non-1-ynylphenyl)prop-2-enoic acid is sourced from PubChem (CID 76841458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).