(2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one

C12H20O2 — CID 134959821

IUPAC(2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one
SMILESCC(C)CCC[C@H](C)[C@H]1C=CC(=O)O1
InChIInChI=1S/C12H20O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h7-11H,4-6H2,1-3H3/t10-,11+/m0/s1
InChIKeyIHOQHZDTLFXTQA-WDEREUQCSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds5

About (2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one

(2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one (PubChem CID 134959821) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one
PubChem CID134959821
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one
SMILESCC(C)CCC[C@H](C)[C@H]1C=CC(=O)O1
InChIInChI=1S/C12H20O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h7-11H,4-6H2,1-3H3/t10-,11+/m0/s1
InChIKeyIHOQHZDTLFXTQA-WDEREUQCSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methoprene
CID 5366546
2-Nonenoic acid gamma-lactone
CID 89559
S-Methoprene
CID 1711973
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
5-hexylfuran-2(5H)-one
CID 102833
2-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 5365882
Mkn-003B
CID 11042072
MKN-003a
CID 11075054
Mkn-003C
CID 11746327
1-Cyclohexylethyl 2-butenoate
CID 107073
5-Octyl-2(5H)-furanone
CID 86623
10-Methylundec-2-en-4-olide
CID 21778197

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one (CID 134959821) is (2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one is CC(C)CCC[C@H](C)[C@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one?
The InChIKey is IHOQHZDTLFXTQA-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h7-11H,4-6H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one?
(2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one has a molecular weight of 196.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-6-methylheptan-2-yl]-2H-furan-5-one is sourced from PubChem (CID 134959821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).