(8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one

C16H20O — CID 101070766

IUPAC(8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one
SMILESC=CCC1CCC2=CCC=C[C@]2(CC=C)C1=O
InChIInChI=1S/C16H20O/c1-3-7-13-9-10-14-8-5-6-12-16(14,11-4-2)15(13)17/h3-4,6,8,12-13H,1-2,5,7,9-11H2/t13?,16-/m0/s1
InChIKeyYSRMGSQFAFSBTF-VYIIXAMBSA-N
MW228.33 g/mol
LogP3.99
Rot. Bonds4

About (8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one

(8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one (PubChem CID 101070766) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is (8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one
PubChem CID101070766
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name(8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one
SMILESC=CCC1CCC2=CCC=C[C@]2(CC=C)C1=O
InChIInChI=1S/C16H20O/c1-3-7-13-9-10-14-8-5-6-12-16(14,11-4-2)15(13)17/h3-4,6,8,12-13H,1-2,5,7,9-11H2/t13?,16-/m0/s1
InChIKeyYSRMGSQFAFSBTF-VYIIXAMBSA-N
XLogP3.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one with MolForge

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

Launch Full Analysis

Related Compounds

7a-prop-2-enyl-3,5-dihydro-2H-inden-1-one
CID 13445723
2-oxo-1,3-bis(prop-2-enyl)cyclopentane-1-carboxylic acid
CID 70565050
(5S)-5-prop-2-enylcycloheptane-1,4-dione
CID 16724096
3-phenyl-6-prop-2-enylcyclohex-2-en-1-one
CID 53359530
trans-(2R,6S)-2-ethenyl-2-hydroxy-6-prop-2-enylcyclohexan-1-one
CID 102373492
3-prop-2-enyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 71371266
1,3-bis(prop-2-enyl)bicyclo[2.2.1]heptan-2-one
CID 123772845
2-hydroxy-6-prop-2-enylcyclohex-2-en-1-one
CID 86084588
(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
(2E)-2-(dimethylaminomethylidene)-4-prop-2-enylcyclohexane-1,3-dione
CID 66669177
(3R)-3-prop-2-enyloxan-4-one
CID 130367594
2-methylidene-3-prop-2-enylcyclohexan-1-one
CID 130030327

Frequently Asked Questions

What is the IUPAC name of (8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one?
The IUPAC name of (8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one (CID 101070766) is (8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one.
What is the SMILES notation for (8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one?
The canonical SMILES for (8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one is C=CCC1CCC2=CCC=C[C@]2(CC=C)C1=O.
What is the InChIKey of (8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one?
The InChIKey is YSRMGSQFAFSBTF-VYIIXAMBSA-N. The full InChI is InChI=1S/C16H20O/c1-3-7-13-9-10-14-8-5-6-12-16(14,11-4-2)15(13)17/h3-4,6,8,12-13H,1-2,5,7,9-11H2/t13?,16-/m0/s1.
What are the key properties of (8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one?
(8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one has a molecular weight of 228.33 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2,8a-bis(prop-2-enyl)-2,3,4,6-tetrahydronaphthalen-1-one is sourced from PubChem (CID 101070766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).