4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one

C20H30O4 — CID 10246301

IUPAC4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
SMILESCC(=O)CC[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCC1=CCOC1=O
InChIInChI=1S/C20H30O4/c1-14(21)6-8-16-19(2,3)11-5-12-20(16,4)17(22)9-7-15-10-13-24-18(15)23/h10,16H,5-9,11-13H2,1-4H3/t16-,20-/m0/s1
InChIKeyKVLVNKUNUGDPMA-JXFKEZNVSA-N
MW334.46 g/mol
LogP4.02
Rot. Bonds7

About 4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one

4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one (PubChem CID 10246301) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
PubChem CID10246301
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
SMILESCC(=O)CC[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCC1=CCOC1=O
InChIInChI=1S/C20H30O4/c1-14(21)6-8-16-19(2,3)11-5-12-20(16,4)17(22)9-7-15-10-13-24-18(15)23/h10,16H,5-9,11-13H2,1-4H3/t16-,20-/m0/s1
InChIKeyKVLVNKUNUGDPMA-JXFKEZNVSA-N
XLogP4.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one?
The IUPAC name of 4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one (CID 10246301) is 4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one.
What is the SMILES notation for 4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one?
The canonical SMILES for 4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one is CC(=O)CC[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCC1=CCOC1=O.
What is the InChIKey of 4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one?
The InChIKey is KVLVNKUNUGDPMA-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H30O4/c1-14(21)6-8-16-19(2,3)11-5-12-20(16,4)17(22)9-7-15-10-13-24-18(15)23/h10,16H,5-9,11-13H2,1-4H3/t16-,20-/m0/s1.
What are the key properties of 4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one?
4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one has a molecular weight of 334.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one is sourced from PubChem (CID 10246301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).