ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate

C94H168O15 — CID 161080498

IUPACethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)C1CCC(=O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.O=C(O)C1CCC(O)C1c1ccccc1.O=C(O)C1CCC(O)C1c1ccccc1
InChIInChI=1S/2C13H16O3.C13H14O3.2C12H14O3.15C2H6.CH4/c3*1-16-13(15)10-7-8-11(14)12(10)9-5-3-2-4-6-9;2*13-10-7-6-9(12(14)15)11(10)8-4-2-1-3-5-8;15*1-2;/h2*2-6,10-12,14H,7-8H2,1H3;2-6,10,12H,7-8H2,1H3;2*1-5,9-11,13H,6-7H2,(H,14,15);15*1-2H3;1H4
InChIKeyUFVSAAHVQOTYHC-UHFFFAOYSA-N
MW1538.36 g/mol
LogP24.63
Rot. Bonds10

About ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate

ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate (PubChem CID 161080498) has the molecular formula C94H168O15 and a molecular weight of 1538.36 g/mol. Its IUPAC name is ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate
PubChem CID161080498
Molecular FormulaC94H168O15
Molecular Weight1538.36 g/mol
Exact Mass1537.24
IUPAC Nameethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)C1CCC(=O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.O=C(O)C1CCC(O)C1c1ccccc1.O=C(O)C1CCC(O)C1c1ccccc1
InChIInChI=1S/2C13H16O3.C13H14O3.2C12H14O3.15C2H6.CH4/c3*1-16-13(15)10-7-8-11(14)12(10)9-5-3-2-4-6-9;2*13-10-7-6-9(12(14)15)11(10)8-4-2-1-3-5-8;15*1-2;/h2*2-6,10-12,14H,7-8H2,1H3;2-6,10,12H,7-8H2,1H3;2*1-5,9-11,13H,6-7H2,(H,14,15);15*1-2H3;1H4
InChIKeyUFVSAAHVQOTYHC-UHFFFAOYSA-N
XLogP24.63
TPSA251.49 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001538.36
LogP ≤ 524.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate?
The IUPAC name of ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate (CID 161080498) is ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate.
What is the SMILES notation for ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate?
The canonical SMILES for ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(=O)C1CCC(=O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.COC(=O)C1CCC(O)C1c1ccccc1.O=C(O)C1CCC(O)C1c1ccccc1.O=C(O)C1CCC(O)C1c1ccccc1.
What is the InChIKey of ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate?
The InChIKey is UFVSAAHVQOTYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H16O3.C13H14O3.2C12H14O3.15C2H6.CH4/c3*1-16-13(15)10-7-8-11(14)12(10)9-5-3-2-4-6-9;2*13-10-7-6-9(12(14)15)11(10)8-4-2-1-3-5-8;15*1-2;/h2*2-6,10-12,14H,7-8H2,1H3;2-6,10,12H,7-8H2,1H3;2*1-5,9-11,13H,6-7H2,(H,14,15);15*1-2H3;1H4.
What are the key properties of ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate?
ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate has a molecular weight of 1538.36 g/mol, XLogP of 24.63, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(3-hydroxy-2-phenylcyclopentane-1-carboxylic acid);methane;bis(methyl 3-hydroxy-2-phenylcyclopentane-1-carboxylate);methyl 3-oxo-2-phenylcyclopentane-1-carboxylate is sourced from PubChem (CID 161080498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).