3-methyl-2-(9H-xanthen-9-yl)butanoic acid

C18H18O3 — CID 135032145

IUPAC3-methyl-2-(9H-xanthen-9-yl)butanoic acid
SMILESCC(C)C(C(=O)O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H18O3/c1-11(2)16(18(19)20)17-12-7-3-5-9-14(12)21-15-10-6-4-8-13(15)17/h3-11,16-17H,1-2H3,(H,19,20)
InChIKeyORCZEYVUYPJWOO-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.28
Rot. Bonds3

About 3-methyl-2-(9H-xanthen-9-yl)butanoic acid

3-methyl-2-(9H-xanthen-9-yl)butanoic acid (PubChem CID 135032145) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-methyl-2-(9H-xanthen-9-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(9H-xanthen-9-yl)butanoic acid
PubChem CID135032145
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name3-methyl-2-(9H-xanthen-9-yl)butanoic acid
SMILESCC(C)C(C(=O)O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C18H18O3/c1-11(2)16(18(19)20)17-12-7-3-5-9-14(12)21-15-10-6-4-8-13(15)17/h3-11,16-17H,1-2H3,(H,19,20)
InChIKeyORCZEYVUYPJWOO-UHFFFAOYSA-N
XLogP4.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-(9H-xanthen-9-yl)propan-1-ol
CID 23562247
3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
CID 45357103
2-methyl-1-(9H-xanthen-9-yl)propan-1-one
CID 79299133
6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one
CID 58780285
2-methylpropane;9-phenyl-9H-xanthene
CID 158880886
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
cis-(1S,2S)-2-[(2S)-2-amino-2-carboxy-1-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid
CID 67674765
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
CID 12676138
2-(9H-xanthen-9-yl)acetic acid
CID 834662
(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione
CID 1167366
1-(trimethylazaniumyl)propan-2-yl-(9H-xanthene-9-carbonyloxy)phosphanide
CID 87792609
(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione
CID 1342733

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(9H-xanthen-9-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(9H-xanthen-9-yl)butanoic acid (CID 135032145) is 3-methyl-2-(9H-xanthen-9-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(9H-xanthen-9-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(9H-xanthen-9-yl)butanoic acid is CC(C)C(C(=O)O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 3-methyl-2-(9H-xanthen-9-yl)butanoic acid?
The InChIKey is ORCZEYVUYPJWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-11(2)16(18(19)20)17-12-7-3-5-9-14(12)21-15-10-6-4-8-13(15)17/h3-11,16-17H,1-2H3,(H,19,20).
What are the key properties of 3-methyl-2-(9H-xanthen-9-yl)butanoic acid?
3-methyl-2-(9H-xanthen-9-yl)butanoic acid has a molecular weight of 282.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(9H-xanthen-9-yl)butanoic acid is sourced from PubChem (CID 135032145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).