(6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene

C41H76O4S — CID 88860499

IUPAC(6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCS(C)(=O)=O)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C41H76O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-44-40-41(36-39-46(3,42)43)45-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyZWRRUGYYEQWAEQ-QYCRHRGJSA-N
MW665.12 g/mol
LogP12.45
Rot. Bonds36

About (6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene

(6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene (PubChem CID 88860499) has the molecular formula C41H76O4S and a molecular weight of 665.12 g/mol. Its IUPAC name is (6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene.

Molecular Properties

Compound Name(6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene
PubChem CID88860499
Molecular FormulaC41H76O4S
Molecular Weight665.12 g/mol
Exact Mass664.55
IUPAC Name(6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(CCS(C)(=O)=O)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C41H76O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-44-40-41(36-39-46(3,42)43)45-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyZWRRUGYYEQWAEQ-QYCRHRGJSA-N
XLogP12.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.12
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene?
The IUPAC name of (6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene (CID 88860499) is (6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene.
What is the SMILES notation for (6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene?
The canonical SMILES for (6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CCS(C)(=O)=O)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of (6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene?
The InChIKey is ZWRRUGYYEQWAEQ-QYCRHRGJSA-N. The full InChI is InChI=1S/C41H76O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-44-40-41(36-39-46(3,42)43)45-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of (6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene?
(6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene has a molecular weight of 665.12 g/mol, XLogP of 12.45, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z)-18-[4-methylsulfonyl-2-[(9Z,12Z)-octadeca-9,12-dienoxy]butoxy]octadeca-6,9-diene is sourced from PubChem (CID 88860499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).