2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane

C29H56OS — CID 23326759

IUPAC2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane
SMILESCC(C)CCC1(SCCCCCCCCCCCCCCC2CCCO2)CCCCC1
InChIInChI=1S/C29H56OS/c1-27(2)21-24-29(22-15-13-16-23-29)31-26-17-12-10-8-6-4-3-5-7-9-11-14-19-28-20-18-25-30-28/h27-28H,3-26H2,1-2H3
InChIKeySJUDQTGZEZYGRD-UHFFFAOYSA-N
MW452.83 g/mol
LogP10.11
Rot. Bonds19

About 2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane

2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane (PubChem CID 23326759) has the molecular formula C29H56OS and a molecular weight of 452.83 g/mol. Its IUPAC name is 2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane.

Molecular Properties

Compound Name2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane
PubChem CID23326759
Molecular FormulaC29H56OS
Molecular Weight452.83 g/mol
Exact Mass452.41
IUPAC Name2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane
SMILESCC(C)CCC1(SCCCCCCCCCCCCCCC2CCCO2)CCCCC1
InChIInChI=1S/C29H56OS/c1-27(2)21-24-29(22-15-13-16-23-29)31-26-17-12-10-8-6-4-3-5-7-9-11-14-19-28-20-18-25-30-28/h27-28H,3-26H2,1-2H3
InChIKeySJUDQTGZEZYGRD-UHFFFAOYSA-N
XLogP10.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.83
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane?
The IUPAC name of 2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane (CID 23326759) is 2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane.
What is the SMILES notation for 2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane?
The canonical SMILES for 2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane is CC(C)CCC1(SCCCCCCCCCCCCCCC2CCCO2)CCCCC1.
What is the InChIKey of 2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane?
The InChIKey is SJUDQTGZEZYGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56OS/c1-27(2)21-24-29(22-15-13-16-23-29)31-26-17-12-10-8-6-4-3-5-7-9-11-14-19-28-20-18-25-30-28/h27-28H,3-26H2,1-2H3.
What are the key properties of 2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane?
2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane has a molecular weight of 452.83 g/mol, XLogP of 10.11, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-[1-(3-methylbutyl)cyclohexyl]sulfanyltetradecyl]oxolane is sourced from PubChem (CID 23326759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).