ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate

C30H42O6S — CID 54433970

IUPACethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate
SMILESCCCCCC(O)C=CC1C=C(S(=O)(=O)c2ccccc2)C(=O)C1=CCCCCCCCC(=O)OCC
InChIInChI=1S/C30H42O6S/c1-3-5-11-16-25(31)22-21-24-23-28(37(34,35)26-17-12-10-13-18-26)30(33)27(24)19-14-8-6-7-9-15-20-29(32)36-4-2/h10,12-13,17-19,21-25,31H,3-9,11,14-16,20H2,1-2H3
InChIKeyWJLDNKLDGSBMNM-UHFFFAOYSA-N
MW530.73 g/mol
LogP6.26
Rot. Bonds17

About ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate

ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate (PubChem CID 54433970) has the molecular formula C30H42O6S and a molecular weight of 530.73 g/mol. Its IUPAC name is ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate.

Molecular Properties

Compound Nameethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate
PubChem CID54433970
Molecular FormulaC30H42O6S
Molecular Weight530.73 g/mol
Exact Mass530.27
IUPAC Nameethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate
SMILESCCCCCC(O)C=CC1C=C(S(=O)(=O)c2ccccc2)C(=O)C1=CCCCCCCCC(=O)OCC
InChIInChI=1S/C30H42O6S/c1-3-5-11-16-25(31)22-21-24-23-28(37(34,35)26-17-12-10-13-18-26)30(33)27(24)19-14-8-6-7-9-15-20-29(32)36-4-2/h10,12-13,17-19,21-25,31H,3-9,11,14-16,20H2,1-2H3
InChIKeyWJLDNKLDGSBMNM-UHFFFAOYSA-N
XLogP6.26
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate?
The IUPAC name of ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate (CID 54433970) is ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate.
What is the SMILES notation for ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate?
The canonical SMILES for ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate is CCCCCC(O)C=CC1C=C(S(=O)(=O)c2ccccc2)C(=O)C1=CCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate?
The InChIKey is WJLDNKLDGSBMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6S/c1-3-5-11-16-25(31)22-21-24-23-28(37(34,35)26-17-12-10-13-18-26)30(33)27(24)19-14-8-6-7-9-15-20-29(32)36-4-2/h10,12-13,17-19,21-25,31H,3-9,11,14-16,20H2,1-2H3.
What are the key properties of ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate?
ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate has a molecular weight of 530.73 g/mol, XLogP of 6.26, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[3-(benzenesulfonyl)-5-(3-hydroxyoct-1-enyl)-2-oxocyclopent-3-en-1-ylidene]nonanoate is sourced from PubChem (CID 54433970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).