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

C17H20O2 — CID 69252054

IUPAC3-(2-oct-1-ynylphenyl)prop-2-enoic acid
SMILESCCCCCCC#Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)
InChIKeyKRDSGPLHVQJFLM-UHFFFAOYSA-N
MW256.35 g/mol
LogP4.11
Rot. Bonds6

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

3-(2-oct-1-ynylphenyl)prop-2-enoic acid (PubChem CID 69252054) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(2-oct-1-ynylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-oct-1-ynylphenyl)prop-2-enoic acid
PubChem CID69252054
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name3-(2-oct-1-ynylphenyl)prop-2-enoic acid
SMILESCCCCCCC#Cc1ccccc1C=CC(=O)O
InChIInChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)
InChIKeyKRDSGPLHVQJFLM-UHFFFAOYSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 54.11
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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Related Compounds

3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
(E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid
CID 170468258
3-(3-tridec-1-ynylfuran-2-yl)prop-2-enoic acid
CID 54430904
1,2-bis(oct-1-ynyl)benzene
CID 11087701
(E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid
CID 170475348
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
3-(2-dodec-1-ynylphenyl)propanoic acid
CID 151187733
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one
CID 25257766
tridec-1-ynylbenzene
CID 19991064

Frequently Asked Questions

What is the IUPAC name of 3-(2-oct-1-ynylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-oct-1-ynylphenyl)prop-2-enoic acid (CID 69252054) is 3-(2-oct-1-ynylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-oct-1-ynylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-oct-1-ynylphenyl)prop-2-enoic acid is CCCCCCC#Cc1ccccc1C=CC(=O)O.
What is the InChIKey of 3-(2-oct-1-ynylphenyl)prop-2-enoic acid?
The InChIKey is KRDSGPLHVQJFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19).
What are the key properties of 3-(2-oct-1-ynylphenyl)prop-2-enoic acid?
3-(2-oct-1-ynylphenyl)prop-2-enoic acid has a molecular weight of 256.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oct-1-ynylphenyl)prop-2-enoic acid is sourced from PubChem (CID 69252054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).