heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate

C42H82O4S — CID 155386637

IUPACheptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC)SC(CC)C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-41(43)39(7-3)47-40(8-4)42(44)46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40H,5-38H2,1-4H3
InChIKeyNJMVBROBUYFEDQ-UHFFFAOYSA-N
MW683.18 g/mol
LogP14.11
Rot. Bonds38

About heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate

heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate (PubChem CID 155386637) has the molecular formula C42H82O4S and a molecular weight of 683.18 g/mol. Its IUPAC name is heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameheptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
PubChem CID155386637
Molecular FormulaC42H82O4S
Molecular Weight683.18 g/mol
Exact Mass682.59
IUPAC Nameheptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC)SC(CC)C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H82O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-41(43)39(7-3)47-40(8-4)42(44)46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40H,5-38H2,1-4H3
InChIKeyNJMVBROBUYFEDQ-UHFFFAOYSA-N
XLogP14.11
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 ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386624
octyl 2-methylsulfanylbutanoate
CID 121365642
tridecyl 2-(1-oxo-1-tridecoxypentan-2-yl)sulfanylpentanoate
CID 134207786
bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
CID 71429152
tridecyl 2-(1-oxo-1-tridecoxypropan-2-yl)sulfanylpropanoate
CID 14454729
icosyl 2-ethylbutanoate
CID 91709792
nonadecyl 2-ethylbutanoate
CID 91709791
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529
decyl 2-aminobutanoate
CID 5124907
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
sodium;dodecyl 2-(1-dodecoxy-1-oxopropan-2-yl)sulfanylpropanoate;hydride
CID 173301943

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate?
The IUPAC name of heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate (CID 155386637) is heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate.
What is the SMILES notation for heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate?
The canonical SMILES for heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate is CCCCCCCCCCCCCCCCCOC(=O)C(CC)SC(CC)C(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate?
The InChIKey is NJMVBROBUYFEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-41(43)39(7-3)47-40(8-4)42(44)46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-40H,5-38H2,1-4H3.
What are the key properties of heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate?
heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate has a molecular weight of 683.18 g/mol, XLogP of 14.11, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate is sourced from PubChem (CID 155386637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).