anthracene;cyclohexane-1,2-dicarboxylic acid

C22H22O4 — CID 160819171

IUPACanthracene;cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)O.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C8H12O4/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeySFHOXNXZRJKEIA-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.95
Rot. Bonds2

About anthracene;cyclohexane-1,2-dicarboxylic acid

anthracene;cyclohexane-1,2-dicarboxylic acid (PubChem CID 160819171) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is anthracene;cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Nameanthracene;cyclohexane-1,2-dicarboxylic acid
PubChem CID160819171
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Nameanthracene;cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)C1CCCCC1C(=O)O.c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C14H10.C8H12O4/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeySFHOXNXZRJKEIA-UHFFFAOYSA-N
XLogP4.95
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexane-1,2-dicarboxylic acid;diphenylmethanone
CID 175435053
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
trans-(1R,2R)-2-(naphthalen-1-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 823443
2-(4-phenoxybenzoyl)cyclohexane-1-carboxylic acid
CID 78068369
trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 101049037
cis-(1R,2S)-2-(2-methylbenzoyl)cyclohexane-1-carboxylic acid
CID 24722414
(2R)-2-[(1,3-dioxobenzo[f]isoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 142013394
cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid
CID 51863308
trans-(1S,2S)-2-(4-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 36688340
2-(anilinocarbamoyl)cycloheptane-1-carboxylic acid
CID 130296548
trans-(1S,2S)-2-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 51888068

Frequently Asked Questions

What is the IUPAC name of anthracene;cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of anthracene;cyclohexane-1,2-dicarboxylic acid (CID 160819171) is anthracene;cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for anthracene;cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for anthracene;cyclohexane-1,2-dicarboxylic acid is O=C(O)C1CCCCC1C(=O)O.c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of anthracene;cyclohexane-1,2-dicarboxylic acid?
The InChIKey is SFHOXNXZRJKEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C8H12O4/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-10H;5-6H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of anthracene;cyclohexane-1,2-dicarboxylic acid?
anthracene;cyclohexane-1,2-dicarboxylic acid has a molecular weight of 350.41 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 160819171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).