1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate

C42H82O4S — CID 174377602

IUPAC1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate
SMILESCCCCCCCCCCCCCCCCCC(OC(=O)CC)SC(CCCCCCCCCCCCCCCCC)OC(=O)CC
InChIInChI=1S/C42H82O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45-39(43)7-3)47-42(46-40(44)8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h41-42H,5-38H2,1-4H3
InChIKeyRGMRHPWXBQTALT-UHFFFAOYSA-N
MW683.18 g/mol
LogP14.80
Rot. Bonds38

About 1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate

1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate (PubChem CID 174377602) has the molecular formula C42H82O4S and a molecular weight of 683.18 g/mol. Its IUPAC name is 1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate.

Molecular Properties

Compound Name1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate
PubChem CID174377602
Molecular FormulaC42H82O4S
Molecular Weight683.18 g/mol
Exact Mass682.59
IUPAC Name1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate
SMILESCCCCCCCCCCCCCCCCCC(OC(=O)CC)SC(CCCCCCCCCCCCCCCCC)OC(=O)CC
InChIInChI=1S/C42H82O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45-39(43)7-3)47-42(46-40(44)8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h41-42H,5-38H2,1-4H3
InChIKeyRGMRHPWXBQTALT-UHFFFAOYSA-N
XLogP14.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.18
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-propanoyloxyoctadecyl propanoate
CID 154386000
tetradecan-6-yl propanoate
CID 15483723
octadecan-7-yl propanoate
CID 87732278
[(2S)-dodecan-2-yl] propanoate
CID 162853259
hexadecan-2-yl propanoate
CID 154494346
[(1S)-1-cyanooctyl] propanoate
CID 71354114
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988
[(2R,3S,7R)-3,7-dimethyltridecan-2-yl] propanoate
CID 10334101
(22-oxo-10-propanoyloxydocosan-9-yl) propanoate
CID 141346877
hexan-2-yl propanoate
CID 54289868
CID 174827721
CID 174827721
1-methylsulfanylhexyl acetate
CID 135365333

Frequently Asked Questions

What is the IUPAC name of 1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate?
The IUPAC name of 1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate (CID 174377602) is 1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate.
What is the SMILES notation for 1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate?
The canonical SMILES for 1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate is CCCCCCCCCCCCCCCCCC(OC(=O)CC)SC(CCCCCCCCCCCCCCCCC)OC(=O)CC.
What is the InChIKey of 1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate?
The InChIKey is RGMRHPWXBQTALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(45-39(43)7-3)47-42(46-40(44)8-4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h41-42H,5-38H2,1-4H3.
What are the key properties of 1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate?
1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate has a molecular weight of 683.18 g/mol, XLogP of 14.80, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propanoyloxyoctadecylsulfanyl)octadecyl propanoate is sourced from PubChem (CID 174377602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).