ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one

C20H34O3 — CID 164603202

IUPACethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one
SMILESCC.CCC1C(C)C=CC2=CCCCC21.O=C1CC(O)CCO1
InChIInChI=1S/C13H20.C5H8O3.C2H6/c1-3-12-10(2)8-9-11-6-4-5-7-13(11)12;6-4-1-2-8-5(7)3-4;1-2/h6,8-10,12-13H,3-5,7H2,1-2H3;4,6H,1-3H2;1-2H3
InChIKeyBCYNGYNTNVJLKP-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.66
Rot. Bonds1

About ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one

ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one (PubChem CID 164603202) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one.

Molecular Properties

Compound Nameethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one
PubChem CID164603202
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Nameethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one
SMILESCC.CCC1C(C)C=CC2=CCCCC21.O=C1CC(O)CCO1
InChIInChI=1S/C13H20.C5H8O3.C2H6/c1-3-12-10(2)8-9-11-6-4-5-7-13(11)12;6-4-1-2-8-5(7)3-4;1-2/h6,8-10,12-13H,3-5,7H2,1-2H3;4,6H,1-3H2;1-2H3
InChIKeyBCYNGYNTNVJLKP-UHFFFAOYSA-N
XLogP4.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one?
The IUPAC name of ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one (CID 164603202) is ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one.
What is the SMILES notation for ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one?
The canonical SMILES for ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one is CC.CCC1C(C)C=CC2=CCCCC21.O=C1CC(O)CCO1.
What is the InChIKey of ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one?
The InChIKey is BCYNGYNTNVJLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C5H8O3.C2H6/c1-3-12-10(2)8-9-11-6-4-5-7-13(11)12;6-4-1-2-8-5(7)3-4;1-2/h6,8-10,12-13H,3-5,7H2,1-2H3;4,6H,1-3H2;1-2H3.
What are the key properties of ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one?
ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one has a molecular weight of 322.49 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-ethyl-7-methyl-1,2,3,7,8,8a-hexahydronaphthalene;4-hydroxyoxan-2-one is sourced from PubChem (CID 164603202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).