2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene

C23H42O2S — CID 162744430

IUPAC2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene
SMILESCC(C)OCCCSCCCCCCCCCCCOC1=CCCC=C1
InChIInChI=1S/C23H42O2S/c1-22(2)24-19-15-21-26-20-14-9-7-5-3-4-6-8-13-18-25-23-16-11-10-12-17-23/h11,16-17,22H,3-10,12-15,18-21H2,1-2H3
InChIKeyFWLMJMYQMGSKHX-UHFFFAOYSA-N
MW382.65 g/mol
LogP7.30
Rot. Bonds18

About 2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene

2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene (PubChem CID 162744430) has the molecular formula C23H42O2S and a molecular weight of 382.65 g/mol. Its IUPAC name is 2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene
PubChem CID162744430
Molecular FormulaC23H42O2S
Molecular Weight382.65 g/mol
Exact Mass382.29
IUPAC Name2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene
SMILESCC(C)OCCCSCCCCCCCCCCCOC1=CCCC=C1
InChIInChI=1S/C23H42O2S/c1-22(2)24-19-15-21-26-20-14-9-7-5-3-4-6-8-13-18-25-23-16-11-10-12-17-23/h11,16-17,22H,3-10,12-15,18-21H2,1-2H3
InChIKeyFWLMJMYQMGSKHX-UHFFFAOYSA-N
XLogP7.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.65
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3Z,5Z)-5-methylsulfanyltrideca-3,5-dien-4-yl]oxycyclohexane
CID 15530589
[(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane
CID 15530590
5-methoxy-3-[(Z)-6-[(3E,5Z)-2-methoxy-7-[(Z)-7-methoxyhept-5-en-3-yl]sulfanylhepta-1,3,5-trien-4-yl]sulfanylhept-4-en-3-yl]sulfanylcyclohexene
CID 88973791
5-[5-(1-Methylsulfanylhexan-3-yloxy)octa-2,4,6-trien-3-yloxy]nonane
CID 123384884
ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol
CID 142260193
2-[11-(3-Methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene
CID 162744405
2-(thiepan-2-yl)-2H-pyran
CID 176397059
18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol
CID 142260194

Frequently Asked Questions

What is the IUPAC name of 2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene?
The IUPAC name of 2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene (CID 162744430) is 2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene.
What is the SMILES notation for 2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene?
The canonical SMILES for 2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene is CC(C)OCCCSCCCCCCCCCCCOC1=CCCC=C1.
What is the InChIKey of 2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene?
The InChIKey is FWLMJMYQMGSKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O2S/c1-22(2)24-19-15-21-26-20-14-9-7-5-3-4-6-8-13-18-25-23-16-11-10-12-17-23/h11,16-17,22H,3-10,12-15,18-21H2,1-2H3.
What are the key properties of 2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene?
2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene has a molecular weight of 382.65 g/mol, XLogP of 7.30, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3-propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene is sourced from PubChem (CID 162744430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).