2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid

C17H24O4 — CID 162860371

IUPAC2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2=CCC(OC(C)=O)C(C)C2(C)C1
InChIInChI=1S/C17H24O4/c1-10(16(19)20)13-5-6-14-7-8-15(21-12(3)18)11(2)17(14,4)9-13/h7,11,13,15H,1,5-6,8-9H2,2-4H3,(H,19,20)
InChIKeyGRLRTYLIGNWQBR-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.33
Rot. Bonds3

About 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid

2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid (PubChem CID 162860371) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
PubChem CID162860371
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCC2=CCC(OC(C)=O)C(C)C2(C)C1
InChIInChI=1S/C17H24O4/c1-10(16(19)20)13-5-6-14-7-8-15(21-12(3)18)11(2)17(14,4)9-13/h7,11,13,15H,1,5-6,8-9H2,2-4H3,(H,19,20)
InChIKeyGRLRTYLIGNWQBR-UHFFFAOYSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.33
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'}

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Related Compounds

2-(7-hydroxy-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl)prop-2-enoic acid
CID 163036958
2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 15699274
2-[(2S,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 146682542
[(1R,2R,7R,8aR)-8a-hydroxy-1-methyl-3-oxo-7-prop-1-en-2-yl-1,2,5,6,7,8-hexahydronaphthalen-2-yl] acetate
CID 162888455
1-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)ethanone
CID 527185
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 6440434
[(1S,2R,7R,8aS)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162985817
(4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 59882806
[(4aR,5R,6S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-6-yl] 2-methylprop-2-enoate
CID 162983642
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylsulfanylprop-2-enoate
CID 162992772
[(E)-2-[(1S,2S,8S,8aS)-2-acetyloxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-1-enyl] acetate
CID 45102528
(1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) (E)-3-methylsulfinylprop-2-enoate
CID 131751244

Frequently Asked Questions

What is the IUPAC name of 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid (CID 162860371) is 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid is C=C(C(=O)O)C1CCC2=CCC(OC(C)=O)C(C)C2(C)C1.
What is the InChIKey of 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?
The InChIKey is GRLRTYLIGNWQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(16(19)20)13-5-6-14-7-8-15(21-12(3)18)11(2)17(14,4)9-13/h7,11,13,15H,1,5-6,8-9H2,2-4H3,(H,19,20).
What are the key properties of 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid?
2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-acetyloxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 162860371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).