7-acetyladamantane-1,3,5-tricarboxylic acid

C15H18O7 — CID 18323311

IUPAC7-acetyladamantane-1,3,5-tricarboxylic acid
SMILESCC(=O)C12CC3(C(=O)O)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C15H18O7/c1-8(16)12-2-13(9(17)18)5-14(3-12,10(19)20)7-15(4-12,6-13)11(21)22/h2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyQQUMGRLNQHGWNB-UHFFFAOYSA-N
MW310.30 g/mol
LogP1.16
Rot. Bonds4

About 7-acetyladamantane-1,3,5-tricarboxylic acid

7-acetyladamantane-1,3,5-tricarboxylic acid (PubChem CID 18323311) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is 7-acetyladamantane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name7-acetyladamantane-1,3,5-tricarboxylic acid
PubChem CID18323311
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name7-acetyladamantane-1,3,5-tricarboxylic acid
SMILESCC(=O)C12CC3(C(=O)O)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3
InChIInChI=1S/C15H18O7/c1-8(16)12-2-13(9(17)18)5-14(3-12,10(19)20)7-15(4-12,6-13)11(21)22/h2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyQQUMGRLNQHGWNB-UHFFFAOYSA-N
XLogP1.16
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone
CID 11159413
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone
CID 13227637
3,5,7-triacetyloxyadamantane-1-carboxylic acid
CID 22463612
1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone
CID 167326775
4-(2-methylpropanoyl)bicyclo[2.2.1]heptane-1-carboxylic acid
CID 146565108
4-aminobicyclo[2.2.1]heptane-1-carboxylic acid
CID 45084820
(3-carboxy-1-bicyclo[1.1.1]pentanyl)-trifluoroboranuide
CID 167721004
4-acetyl-2-oxabicyclo[2.2.2]octane-1-carboxylic acid
CID 118221280
acetic acid;adamantane-1-carboxylic acid
CID 67530595
1,3-dimethylcyclobutane-1,3-dicarboxylic acid
CID 13026828
5,7-bis(phenoxycarbonyl)adamantane-1,3-dicarboxylic acid
CID 23026466

Frequently Asked Questions

What is the IUPAC name of 7-acetyladamantane-1,3,5-tricarboxylic acid?
The IUPAC name of 7-acetyladamantane-1,3,5-tricarboxylic acid (CID 18323311) is 7-acetyladamantane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 7-acetyladamantane-1,3,5-tricarboxylic acid?
The canonical SMILES for 7-acetyladamantane-1,3,5-tricarboxylic acid is CC(=O)C12CC3(C(=O)O)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3.
What is the InChIKey of 7-acetyladamantane-1,3,5-tricarboxylic acid?
The InChIKey is QQUMGRLNQHGWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-8(16)12-2-13(9(17)18)5-14(3-12,10(19)20)7-15(4-12,6-13)11(21)22/h2-7H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 7-acetyladamantane-1,3,5-tricarboxylic acid?
7-acetyladamantane-1,3,5-tricarboxylic acid has a molecular weight of 310.30 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyladamantane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 18323311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).