1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid

C19H26O4 — CID 70256977

IUPAC1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid
SMILESCc1cc(C)c(CC(=O)C23CCCCC2C3)c(C)c1.O=C(O)O
InChIInChI=1S/C18H24O.CH2O3/c1-12-8-13(2)16(14(3)9-12)10-17(19)18-7-5-4-6-15(18)11-18;2-1(3)4/h8-9,15H,4-7,10-11H2,1-3H3;(H2,2,3,4)
InChIKeySNRYSAMFTFPOGX-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.53
Rot. Bonds3

About 1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid

1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid (PubChem CID 70256977) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid.

Molecular Properties

Compound Name1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid
PubChem CID70256977
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid
SMILESCc1cc(C)c(CC(=O)C23CCCCC2C3)c(C)c1.O=C(O)O
InChIInChI=1S/C18H24O.CH2O3/c1-12-8-13(2)16(14(3)9-12)10-17(19)18-7-5-4-6-15(18)11-18;2-1(3)4/h8-9,15H,4-7,10-11H2,1-3H3;(H2,2,3,4)
InChIKeySNRYSAMFTFPOGX-UHFFFAOYSA-N
XLogP4.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-2-[2-(2,4,6-trimethylphenyl)acetyl]cyclohexane-1-carboxylic acid
CID 54542229
3,4-dihydroxy-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylic acid
CID 67668004
methyl 1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668185
2,3-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclobutane-1-carboxylic acid
CID 139760976
1-(1-ethoxycyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116747686
carbonic acid;1-(2-methylcyclopentyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 70256242
1-(4,4-difluorocyclohexyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 105085826
methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate
CID 22124271
1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116582657
4-methyl-1-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1-carboxylic acid
CID 65395327
methyl 2-[3-methyl-1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cyclohexyl]acetate
CID 22124266
ethyl 3,4-dimethyl-1-[2-(2,4,6-trimethylphenyl)acetyl]cyclopentane-1-carboxylate
CID 67668505

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid?
The IUPAC name of 1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid (CID 70256977) is 1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid.
What is the SMILES notation for 1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid?
The canonical SMILES for 1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid is Cc1cc(C)c(CC(=O)C23CCCCC2C3)c(C)c1.O=C(O)O.
What is the InChIKey of 1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid?
The InChIKey is SNRYSAMFTFPOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O.CH2O3/c1-12-8-13(2)16(14(3)9-12)10-17(19)18-7-5-4-6-15(18)11-18;2-1(3)4/h8-9,15H,4-7,10-11H2,1-3H3;(H2,2,3,4).
What are the key properties of 1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid?
1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid has a molecular weight of 318.41 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[4.1.0]heptanyl)-2-(2,4,6-trimethylphenyl)ethanone;carbonic acid is sourced from PubChem (CID 70256977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).