2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid

C20H18O2 — CID 139463175

IUPAC2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
SMILESCC#Cc1c(C(=O)O)cccc1-c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H18O2/c1-2-6-18-17(9-5-10-19(18)20(21)22)16-12-11-14-7-3-4-8-15(14)13-16/h5,9-13H,3-4,7-8H2,1H3,(H,21,22)
InChIKeyZQWWQYHRULBQKA-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.30
Rot. Bonds2

About 2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid

2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid (PubChem CID 139463175) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid.

Molecular Properties

Compound Name2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
PubChem CID139463175
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
SMILESCC#Cc1c(C(=O)O)cccc1-c1ccc2c(c1)CCCC2
InChIInChI=1S/C20H18O2/c1-2-6-18-17(9-5-10-19(18)20(21)22)16-12-11-14-7-3-4-8-15(14)13-16/h5,9-13H,3-4,7-8H2,1H3,(H,21,22)
InChIKeyZQWWQYHRULBQKA-UHFFFAOYSA-N
XLogP4.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid?
The IUPAC name of 2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid (CID 139463175) is 2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid.
What is the SMILES notation for 2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid?
The canonical SMILES for 2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid is CC#Cc1c(C(=O)O)cccc1-c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid?
The InChIKey is ZQWWQYHRULBQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2/c1-2-6-18-17(9-5-10-19(18)20(21)22)16-12-11-14-7-3-4-8-15(14)13-16/h5,9-13H,3-4,7-8H2,1H3,(H,21,22).
What are the key properties of 2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid?
2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid is sourced from PubChem (CID 139463175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).