benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

C15H18O2 — CID 176920775

IUPACbenzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=C2C(=O)OCC2CCC1.c1ccccc1
InChIInChI=1S/C9H12O2.C6H6/c1-6-3-2-4-7-5-11-9(10)8(6)7;1-2-4-6-5-3-1/h7H,2-5H2,1H3;1-6H
InChIKeyJJRFIFHLSBPYFA-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.35
Rot. Bonds

About benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one

benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 176920775) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Namebenzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
PubChem CID176920775
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Namebenzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESCC1=C2C(=O)OCC2CCC1.c1ccccc1
InChIInChI=1S/C9H12O2.C6H6/c1-6-3-2-4-7-5-11-9(10)8(6)7;1-2-4-6-5-3-1/h7H,2-5H2,1H3;1-6H
InChIKeyJJRFIFHLSBPYFA-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-6,6a-dihydro-1H-cyclopenta[c]furan-3,5-dione
CID 10419365
benzene;1,2-dimethylcyclopentene;ethane
CID 164574417
(1R,2R,6E)-7-methyl-3-methylidene-5,13-dioxatricyclo[9.2.1.02,6]tetradec-6-ene-4,12-dione
CID 90470383
8-methyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 12753766
6,8,8-trimethyl-3,3a,4,5,6,6a,7,9-octahydroazuleno[4,5-c]furan-1-one
CID 85126210
3-(2,6-dimethylphenyl)cyclohexan-1-one
CID 24723962
3,4-dicyclopentylfuran-2,5-dione
CID 57026233
(3R)-3-phenylcyclohexan-1-one
CID 11041212
(7Z)-7-ethenyl-8-methyl-3-phenyl-3,4-dihydro-2H-1,5-dioxocin-6-one
CID 102298653
(6S)-6-methyloxepan-2-one
CID 14866717
5-(2,3,4-trimethylphenyl)oxan-2-one
CID 23515372
4-methyl-4,7-dihydro-3H-furo[3,4-b]pyridin-5-one
CID 123138256

Frequently Asked Questions

What is the IUPAC name of benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (CID 176920775) is benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is CC1=C2C(=O)OCC2CCC1.c1ccccc1.
What is the InChIKey of benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is JJRFIFHLSBPYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2.C6H6/c1-6-3-2-4-7-5-11-9(10)8(6)7;1-2-4-6-5-3-1/h7H,2-5H2,1H3;1-6H.
What are the key properties of benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 230.31 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;7-methyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 176920775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).