(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate

C17H24O3 — CID 540645

IUPAC(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate
SMILESC=C(C)C1CCC2(C)CC(=O)C(OC(C)=O)C(C)=C2C1
InChIInChI=1S/C17H24O3/c1-10(2)13-6-7-17(5)9-15(19)16(20-12(4)18)11(3)14(17)8-13/h13,16H,1,6-9H2,2-5H3
InChIKeyRDBWMVAJMGQOFR-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.59
Rot. Bonds2

About (1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate

(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate (PubChem CID 540645) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate.

Molecular Properties

Compound Name(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate
PubChem CID540645
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate
SMILESC=C(C)C1CCC2(C)CC(=O)C(OC(C)=O)C(C)=C2C1
InChIInChI=1S/C17H24O3/c1-10(2)13-6-7-17(5)9-15(19)16(20-12(4)18)11(3)14(17)8-13/h13,16H,1,6-9H2,2-5H3
InChIKeyRDBWMVAJMGQOFR-UHFFFAOYSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aR)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 5316284
ethyl 3-[(3aS,6R)-3a-methyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydroinden-1-yl]-3-oxopropanoate
CID 11953569
N-[[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]methyl]cyclohexanamine
CID 163020780
(1S,2S,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,2-diol
CID 102496245
2-(4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl)-7a-methyl-1,2,3,4,4a,5,6,7-octahydrocyclopenta[b]pyridine
CID 163084295
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate
CID 101375347
methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
CID 162829128
CID 162829128
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 162970925
3-[(1S,4R,7S,8R)-1-[(6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-yl]-8-methyl-9-azatricyclo[5.2.2.04,8]undec-2-en-4-yl]propan-1-ol
CID 163095211

Frequently Asked Questions

What is the IUPAC name of (1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate?
The IUPAC name of (1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate (CID 540645) is (1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate.
What is the SMILES notation for (1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate?
The canonical SMILES for (1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate is C=C(C)C1CCC2(C)CC(=O)C(OC(C)=O)C(C)=C2C1.
What is the InChIKey of (1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate?
The InChIKey is RDBWMVAJMGQOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-10(2)13-6-7-17(5)9-15(19)16(20-12(4)18)11(3)14(17)8-13/h13,16H,1,6-9H2,2-5H3.
What are the key properties of (1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate?
(1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate has a molecular weight of 276.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4a-dimethyl-3-oxo-7-prop-1-en-2-yl-2,4,5,6,7,8-hexahydronaphthalen-2-yl) acetate is sourced from PubChem (CID 540645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).