1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone

C15H16O — CID 10013424

IUPAC1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone
SMILESC=C=C[C@@H]1Cc2ccccc2C[C@H]1C(C)=O
InChIInChI=1S/C15H16O/c1-3-6-14-9-12-7-4-5-8-13(12)10-15(14)11(2)16/h4-8,14-15H,1,9-10H2,2H3/t14-,15+/m1/s1
InChIKeyOTHUFWPALQIVBB-CABCVRRESA-N
MW212.29 g/mol
LogP2.95
Rot. Bonds2

About 1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone

1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone (PubChem CID 10013424) has the molecular formula C15H16O and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone
PubChem CID10013424
Molecular FormulaC15H16O
Molecular Weight212.29 g/mol
Exact Mass212.12
IUPAC Name1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone
SMILESC=C=C[C@@H]1Cc2ccccc2C[C@H]1C(C)=O
InChIInChI=1S/C15H16O/c1-3-6-14-9-12-7-4-5-8-13(12)10-15(14)11(2)16/h4-8,14-15H,1,9-10H2,2H3/t14-,15+/m1/s1
InChIKeyOTHUFWPALQIVBB-CABCVRRESA-N
XLogP2.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone?
The IUPAC name of 1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone (CID 10013424) is 1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone?
The canonical SMILES for 1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone is C=C=C[C@@H]1Cc2ccccc2C[C@H]1C(C)=O.
What is the InChIKey of 1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone?
The InChIKey is OTHUFWPALQIVBB-CABCVRRESA-N. The full InChI is InChI=1S/C15H16O/c1-3-6-14-9-12-7-4-5-8-13(12)10-15(14)11(2)16/h4-8,14-15H,1,9-10H2,2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone?
1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone has a molecular weight of 212.29 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-3-propa-1,2-dienyl-1,2,3,4-tetrahydronaphthalen-2-yl]ethanone is sourced from PubChem (CID 10013424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).