(11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate

C28H54O5S2 — CID 174247069

IUPAC(11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate
SMILESCCCCCCCSC(SCCCCCCC)C(=O)OCCCCCC(O)CCCCCOC=O
InChIInChI=1S/C28H54O5S2/c1-3-5-7-9-17-23-34-28(35-24-18-10-8-6-4-2)27(31)33-22-16-12-14-20-26(30)19-13-11-15-21-32-25-29/h25-26,28,30H,3-24H2,1-2H3
InChIKeyWYPGXVSBHNCBCE-UHFFFAOYSA-N
MW534.87 g/mol
LogP7.92
Rot. Bonds28

About (11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate

(11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate (PubChem CID 174247069) has the molecular formula C28H54O5S2 and a molecular weight of 534.87 g/mol. Its IUPAC name is (11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate.

Molecular Properties

Compound Name(11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate
PubChem CID174247069
Molecular FormulaC28H54O5S2
Molecular Weight534.87 g/mol
Exact Mass534.34
IUPAC Name(11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate
SMILESCCCCCCCSC(SCCCCCCC)C(=O)OCCCCCC(O)CCCCCOC=O
InChIInChI=1S/C28H54O5S2/c1-3-5-7-9-17-23-34-28(35-24-18-10-8-6-4-2)27(31)33-22-16-12-14-20-26(30)19-13-11-15-21-32-25-29/h25-26,28,30H,3-24H2,1-2H3
InChIKeyWYPGXVSBHNCBCE-UHFFFAOYSA-N
XLogP7.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

11-hydroxyheptadecyl formate
CID 135177819
4-hydroxyoctyl formate
CID 134918328
5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
hexacosyl formate
CID 87446465
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
6-hydroxytridecyl 2-hydroxyacetate
CID 121405219
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754

Frequently Asked Questions

What is the IUPAC name of (11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate?
The IUPAC name of (11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate (CID 174247069) is (11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate.
What is the SMILES notation for (11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate?
The canonical SMILES for (11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate is CCCCCCCSC(SCCCCCCC)C(=O)OCCCCCC(O)CCCCCOC=O.
What is the InChIKey of (11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate?
The InChIKey is WYPGXVSBHNCBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5S2/c1-3-5-7-9-17-23-34-28(35-24-18-10-8-6-4-2)27(31)33-22-16-12-14-20-26(30)19-13-11-15-21-32-25-29/h25-26,28,30H,3-24H2,1-2H3.
What are the key properties of (11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate?
(11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate has a molecular weight of 534.87 g/mol, XLogP of 7.92, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11-formyloxy-6-hydroxyundecyl) 2,2-bis(heptylsulfanyl)acetate is sourced from PubChem (CID 174247069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).