1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol

C30H58O5S — CID 19901023

IUPAC1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol
SMILESOC(COCCCCCCCCCCCCC1CCCCC1)CSCCOCCOC1CCCCO1
InChIInChI=1S/C30H58O5S/c31-29(27-36-25-24-32-22-23-35-30-19-13-15-21-34-30)26-33-20-14-8-6-4-2-1-3-5-7-10-16-28-17-11-9-12-18-28/h28-31H,1-27H2
InChIKeySDBWLSFPGIRHST-UHFFFAOYSA-N
MW530.86 g/mol
LogP7.53
Rot. Bonds24

About 1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol

1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol (PubChem CID 19901023) has the molecular formula C30H58O5S and a molecular weight of 530.86 g/mol. Its IUPAC name is 1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol
PubChem CID19901023
Molecular FormulaC30H58O5S
Molecular Weight530.86 g/mol
Exact Mass530.40
IUPAC Name1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol
SMILESOC(COCCCCCCCCCCCCC1CCCCC1)CSCCOCCOC1CCCCO1
InChIInChI=1S/C30H58O5S/c31-29(27-36-25-24-32-22-23-35-30-19-13-15-21-34-30)26-33-20-14-8-6-4-2-1-3-5-7-10-16-28-17-11-9-12-18-28/h28-31H,1-27H2
InChIKeySDBWLSFPGIRHST-UHFFFAOYSA-N
XLogP7.53
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol?
The IUPAC name of 1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol (CID 19901023) is 1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol.
What is the SMILES notation for 1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol?
The canonical SMILES for 1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol is OC(COCCCCCCCCCCCCC1CCCCC1)CSCCOCCOC1CCCCO1.
What is the InChIKey of 1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol?
The InChIKey is SDBWLSFPGIRHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O5S/c31-29(27-36-25-24-32-22-23-35-30-19-13-15-21-34-30)26-33-20-14-8-6-4-2-1-3-5-7-10-16-28-17-11-9-12-18-28/h28-31H,1-27H2.
What are the key properties of 1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol?
1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol has a molecular weight of 530.86 g/mol, XLogP of 7.53, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-cyclohexyldodecoxy)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethylsulfanyl]propan-2-ol is sourced from PubChem (CID 19901023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).