2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

C20H28O4 — CID 163106806

IUPAC2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2(C)C(OC(=O)C(C)=CC)CCC(=C)C2C1
InChIInChI=1S/C20H28O4/c1-6-12(2)19(23)24-17-8-7-13(3)16-11-15(14(4)18(21)22)9-10-20(16,17)5/h6,15-17H,3-4,7-11H2,1-2,5H3,(H,21,22)
InChIKeyYYBIQPSNXWPNKH-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.28
Rot. Bonds4

About 2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid

2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (PubChem CID 163106806) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID163106806
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2(C)C(OC(=O)C(C)=CC)CCC(=C)C2C1
InChIInChI=1S/C20H28O4/c1-6-12(2)19(23)24-17-8-7-13(3)16-11-15(14(4)18(21)22)9-10-20(16,17)5/h6,15-17H,3-4,7-11H2,1-2,5H3,(H,21,22)
InChIKeyYYBIQPSNXWPNKH-UHFFFAOYSA-N
XLogP4.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid 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

2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid
CID 74376547
2-[(1R,2R,4R,7R,8S,12R)-8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl]prop-2-enoic acid
CID 162944738
methyl 2-[(2S,4S,4aS,8aS)-4-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 15720103
(6-acetyloxy-3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl) 2-methylbut-2-enoate
CID 162940774
2-[4a-methyl-6-(3-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 163011357
[(1S,2R,4aS,5R,8aS)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 162984223
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
[(1S,2R,4aR,5R,8aS)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 163016294
2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14706940
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168882
[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 11391855
2-(1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid
CID 138990134

Frequently Asked Questions

What is the IUPAC name of 2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid (CID 163106806) is 2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is C=C(C(=O)O)C1CCC2(C)C(OC(=O)C(C)=CC)CCC(=C)C2C1.
What is the InChIKey of 2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
The InChIKey is YYBIQPSNXWPNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-6-12(2)19(23)24-17-8-7-13(3)16-11-15(14(4)18(21)22)9-10-20(16,17)5/h6,15-17H,3-4,7-11H2,1-2,5H3,(H,21,22).
What are the key properties of 2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid?
2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid has a molecular weight of 332.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 163106806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).