ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid

C22H26O3 — CID 54044958

IUPACethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid
SMILESCC.CC1CC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1C(=O)O
InChIInChI=1S/C20H20O3.C2H6/c1-13-7-12-17(18(13)20(22)23)19(21)16-10-8-15(9-11-16)14-5-3-2-4-6-14;1-2/h2-6,8-11,13,17-18H,7,12H2,1H3,(H,22,23);1-2H3/t13?,17-,18?;/m1./s1
InChIKeyLOXGTZAUCNRPSE-QOECITOCSA-N
MW338.45 g/mol
LogP5.31
Rot. Bonds4

About ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid

ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid (PubChem CID 54044958) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nameethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid
PubChem CID54044958
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Nameethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid
SMILESCC.CC1CC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1C(=O)O
InChIInChI=1S/C20H20O3.C2H6/c1-13-7-12-17(18(13)20(22)23)19(21)16-10-8-15(9-11-16)14-5-3-2-4-6-14;1-2/h2-6,8-11,13,17-18H,7,12H2,1H3,(H,22,23);1-2H3/t13?,17-,18?;/m1./s1
InChIKeyLOXGTZAUCNRPSE-QOECITOCSA-N
XLogP5.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid (CID 54044958) is ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid is CC.CC1CC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1C(=O)O.
What is the InChIKey of ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid?
The InChIKey is LOXGTZAUCNRPSE-QOECITOCSA-N. The full InChI is InChI=1S/C20H20O3.C2H6/c1-13-7-12-17(18(13)20(22)23)19(21)16-10-8-15(9-11-16)14-5-3-2-4-6-14;1-2/h2-6,8-11,13,17-18H,7,12H2,1H3,(H,22,23);1-2H3/t13?,17-,18?;/m1./s1.
What are the key properties of ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid?
ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5R)-2-methyl-5-(4-phenylbenzoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 54044958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).