(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate

C20H30O3 — CID 162952387

IUPAC(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CCC(C)C2(C)CC(=C(C)C)C(=O)CC12
InChIInChI=1S/C20H30O3/c1-7-13(4)19(22)23-18-9-8-14(5)20(6)11-15(12(2)3)17(21)10-16(18)20/h7,14,16,18H,8-11H2,1-6H3
InChIKeyZXXHCWXJZHTVAF-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.62
Rot. Bonds2

About (4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate

(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate (PubChem CID 162952387) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
PubChem CID162952387
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CCC(C)C2(C)CC(=C(C)C)C(=O)CC12
InChIInChI=1S/C20H30O3/c1-7-13(4)19(22)23-18-9-8-14(5)20(6)11-15(12(2)3)17(21)10-16(18)20/h7,14,16,18H,8-11H2,1-6H3
InChIKeyZXXHCWXJZHTVAF-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4aR,5S,8R,8aR)-3,4a,5-trimethyl-2-oxo-3,4,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 163008533
(5-hydroxy-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,4a,5,8-hexahydro-1H-naphthalen-2-yl) 4-(2-methylbut-2-enoyloxy)hex-2-enoate
CID 163070957
[(1S,2S,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 162876299
[3,4a,5-trimethyl-4-(2-methylbut-2-enoyloxy)-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] 2-methylbut-2-enoate
CID 162881892
[(1R,2S,4aS,8aR)-4a-hydroxy-1,7,8a-trimethyl-6-oxo-2,3,4,5-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 11335781
2-[(4aR,7S,8R,8aR)-8,8a-dimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid
CID 11739530
[(1R,2R,4aS,5R,7S,8aR)-5-hydroxy-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,4a,5,7,8-octahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162933118
1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 162987530
(2,3,4a,5-tetramethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162940313
[(2R,4S,4aR,8aR)-4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-2-yl] (Z)-4-sulfanylbut-2-enoate
CID 162904226
[(2R,3aS,4R,5R,7aR)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-5-yl] (E)-2-methylbut-2-enoate
CID 11034953
[(4S,4aR,5S,8S,8aS,9R,9aR)-4,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-8-yl] (Z)-2-methylbut-2-enoate
CID 102141781

Frequently Asked Questions

What is the IUPAC name of (4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate?
The IUPAC name of (4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate (CID 162952387) is (4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate.
What is the SMILES notation for (4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate?
The canonical SMILES for (4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CCC(C)C2(C)CC(=C(C)C)C(=O)CC12.
What is the InChIKey of (4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate?
The InChIKey is ZXXHCWXJZHTVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-7-13(4)19(22)23-18-9-8-14(5)20(6)11-15(12(2)3)17(21)10-16(18)20/h7,14,16,18H,8-11H2,1-6H3.
What are the key properties of (4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate?
(4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate has a molecular weight of 318.46 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4a-dimethyl-7-oxo-6-propan-2-ylidene-2,3,4,5,8,8a-hexahydro-1H-naphthalen-1-yl) 2-methylbut-2-enoate is sourced from PubChem (CID 162952387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).