(1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate

C17H24O4 — CID 54367496

IUPAC(1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate
SMILESCCC1CC2CCC(C)C=C2C(OC(C)=O)=C1OC(C)=O
InChIInChI=1S/C17H24O4/c1-5-13-9-14-7-6-10(2)8-15(14)17(21-12(4)19)16(13)20-11(3)18/h8,10,13-14H,5-7,9H2,1-4H3
InChIKeyUQUAFIDBAOWAKR-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.73
Rot. Bonds3

About (1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate

(1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate (PubChem CID 54367496) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate
PubChem CID54367496
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate
SMILESCCC1CC2CCC(C)C=C2C(OC(C)=O)=C1OC(C)=O
InChIInChI=1S/C17H24O4/c1-5-13-9-14-7-6-10(2)8-15(14)17(21-12(4)19)16(13)20-11(3)18/h8,10,13-14H,5-7,9H2,1-4H3
InChIKeyUQUAFIDBAOWAKR-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate?
The IUPAC name of (1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate (CID 54367496) is (1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate.
What is the SMILES notation for (1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate?
The canonical SMILES for (1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate is CCC1CC2CCC(C)C=C2C(OC(C)=O)=C1OC(C)=O.
What is the InChIKey of (1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate?
The InChIKey is UQUAFIDBAOWAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-5-13-9-14-7-6-10(2)8-15(14)17(21-12(4)19)16(13)20-11(3)18/h8,10,13-14H,5-7,9H2,1-4H3.
What are the key properties of (1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate?
(1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate has a molecular weight of 292.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate is sourced from PubChem (CID 54367496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).