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

C20H28O4 — CID 163011357

IUPAC2-[4a-methyl-6-(3-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)CC(OC(=O)C=C(C)C)CC(=C)C2C1
InChIInChI=1S/C20H28O4/c1-12(2)8-18(21)24-16-9-13(3)17-10-15(14(4)19(22)23)6-7-20(17,5)11-16/h8,15-17H,3-4,6-7,9-11H2,1-2,5H3,(H,22,23)
InChIKeyOBNRKFRUUOSIDI-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.28
Rot. Bonds4

About 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

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 (PubChem CID 163011357) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4a-methyl-6-(3-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID163011357
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2-[4a-methyl-6-(3-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)CC(OC(=O)C=C(C)C)CC(=C)C2C1
InChIInChI=1S/C20H28O4/c1-12(2)8-18(21)24-16-9-13(3)17-10-15(14(4)19(22)23)6-7-20(17,5)11-16/h8,15-17H,3-4,6-7,9-11H2,1-2,5H3,(H,22,23)
InChIKeyOBNRKFRUUOSIDI-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-6-(3-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14706940
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
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
(2S,4aS,6R,8aS)-6-(3-hydroxyprop-1-en-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol
CID 102400158
2-[(2R,4aS,8R,8aS)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 928895
2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 162899769
2-[(2R,3R,4aR,8aR)-3-acetyloxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 162957392
(2S)-2-[(2R,4aS,6S,8aS)-6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propanoic acid
CID 162972613
(3-methylcyclopentyl) 3-methylbut-2-enoate
CID 131176939
2-(8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14705650
2-[6-[2-[6-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162878835

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C(=O)O)C1CCC2(C)CC(OC(=O)C=C(C)C)CC(=C)C2C1.
What is the InChIKey of 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?
The InChIKey is OBNRKFRUUOSIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-12(2)8-18(21)24-16-9-13(3)17-10-15(14(4)19(22)23)6-7-20(17,5)11-16/h8,15-17H,3-4,6-7,9-11H2,1-2,5H3,(H,22,23).
What are the key properties of 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?
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 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-6-(3-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 163011357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).