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

C17H28O3 — CID 131751988

IUPAC(4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate
SMILESCC(=O)OC1CC2(C)CCCC(=O)C2(C)CC1C(C)C
InChIInChI=1S/C17H28O3/c1-11(2)13-9-17(5)15(19)7-6-8-16(17,4)10-14(13)20-12(3)18/h11,13-14H,6-10H2,1-5H3
InChIKeyWAXPQZRMCKBKEV-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.75
Rot. Bonds2

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

(4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate (PubChem CID 131751988) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate.

Molecular Properties

Compound Name(4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate
PubChem CID131751988
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate
SMILESCC(=O)OC1CC2(C)CCCC(=O)C2(C)CC1C(C)C
InChIInChI=1S/C17H28O3/c1-11(2)13-9-17(5)15(19)7-6-8-16(17,4)10-14(13)20-12(3)18/h11,13-14H,6-10H2,1-5H3
InChIKeyWAXPQZRMCKBKEV-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate?
The IUPAC name of (4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate (CID 131751988) is (4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate.
What is the SMILES notation for (4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate?
The canonical SMILES for (4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate is CC(=O)OC1CC2(C)CCCC(=O)C2(C)CC1C(C)C.
What is the InChIKey of (4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate?
The InChIKey is WAXPQZRMCKBKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-11(2)13-9-17(5)15(19)7-6-8-16(17,4)10-14(13)20-12(3)18/h11,13-14H,6-10H2,1-5H3.
What are the key properties of (4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate?
(4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate has a molecular weight of 280.41 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4a,8a-dimethyl-5-oxo-3-propan-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate is sourced from PubChem (CID 131751988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).