5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one

C31H40O3S2 — CID 10864317

IUPAC5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one
SMILESCOCOCCC1CCC(CC/C=C/CSc2ccccc2)(CC/C=C/CSc2ccccc2)C1=O
InChIInChI=1S/C31H40O3S2/c1-33-26-34-23-19-27-18-22-31(30(27)32,20-10-4-12-24-35-28-14-6-2-7-15-28)21-11-5-13-25-36-29-16-8-3-9-17-29/h2-9,12-17,27H,10-11,18-26H2,1H3/b12-4+,13-5+
InChIKeyGXYVZAQRVLIUFX-QGVJZHQLSA-N
MW524.79 g/mol
LogP8.22
Rot. Bonds17

About 5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one

5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one (PubChem CID 10864317) has the molecular formula C31H40O3S2 and a molecular weight of 524.79 g/mol. Its IUPAC name is 5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one
PubChem CID10864317
Molecular FormulaC31H40O3S2
Molecular Weight524.79 g/mol
Exact Mass524.24
IUPAC Name5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one
SMILESCOCOCCC1CCC(CC/C=C/CSc2ccccc2)(CC/C=C/CSc2ccccc2)C1=O
InChIInChI=1S/C31H40O3S2/c1-33-26-34-23-19-27-18-22-31(30(27)32,20-10-4-12-24-35-28-14-6-2-7-15-28)21-11-5-13-25-36-29-16-8-3-9-17-29/h2-9,12-17,27H,10-11,18-26H2,1H3/b12-4+,13-5+
InChIKeyGXYVZAQRVLIUFX-QGVJZHQLSA-N
XLogP8.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one?
The IUPAC name of 5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one (CID 10864317) is 5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one.
What is the SMILES notation for 5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one?
The canonical SMILES for 5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one is COCOCCC1CCC(CC/C=C/CSc2ccccc2)(CC/C=C/CSc2ccccc2)C1=O.
What is the InChIKey of 5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one?
The InChIKey is GXYVZAQRVLIUFX-QGVJZHQLSA-N. The full InChI is InChI=1S/C31H40O3S2/c1-33-26-34-23-19-27-18-22-31(30(27)32,20-10-4-12-24-35-28-14-6-2-7-15-28)21-11-5-13-25-36-29-16-8-3-9-17-29/h2-9,12-17,27H,10-11,18-26H2,1H3/b12-4+,13-5+.
What are the key properties of 5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one?
5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one has a molecular weight of 524.79 g/mol, XLogP of 8.22, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methoxymethoxy)ethyl]-2,2-bis[(E)-5-phenylsulfanylpent-3-enyl]cyclopentan-1-one is sourced from PubChem (CID 10864317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).