butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one

C22H34O4 — CID 144557341

IUPACbutanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
SMILESCC1C=CC2=CCCCC2C1CCC1CCCC(=O)O1.CCCC(=O)O
InChIInChI=1S/C18H26O2.C4H8O2/c1-13-9-10-14-5-2-3-7-17(14)16(13)12-11-15-6-4-8-18(19)20-15;1-2-3-4(5)6/h5,9-10,13,15-17H,2-4,6-8,11-12H2,1H3;2-3H2,1H3,(H,5,6)
InChIKeyVQJHSTPZKNWYSL-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.28
Rot. Bonds5

About butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one

butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one (PubChem CID 144557341) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one.

Molecular Properties

Compound Namebutanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
PubChem CID144557341
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namebutanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
SMILESCC1C=CC2=CCCCC2C1CCC1CCCC(=O)O1.CCCC(=O)O
InChIInChI=1S/C18H26O2.C4H8O2/c1-13-9-10-14-5-2-3-7-17(14)16(13)12-11-15-6-4-8-18(19)20-15;1-2-3-4(5)6/h5,9-10,13,15-17H,2-4,6-8,11-12H2,1H3;2-3H2,1H3,(H,5,6)
InChIKeyVQJHSTPZKNWYSL-UHFFFAOYSA-N
XLogP5.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one?
The IUPAC name of butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one (CID 144557341) is butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one.
What is the SMILES notation for butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one?
The canonical SMILES for butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one is CC1C=CC2=CCCCC2C1CCC1CCCC(=O)O1.CCCC(=O)O.
What is the InChIKey of butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one?
The InChIKey is VQJHSTPZKNWYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2.C4H8O2/c1-13-9-10-14-5-2-3-7-17(14)16(13)12-11-15-6-4-8-18(19)20-15;1-2-3-4(5)6/h5,9-10,13,15-17H,2-4,6-8,11-12H2,1H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one?
butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one has a molecular weight of 362.51 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one is sourced from PubChem (CID 144557341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).