3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid

C29H56O4S2 — CID 141324926

IUPAC3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid
SMILESCCCCCCCCCCCCSC(COC(=O)CC(=O)O)SCCCCCCCCCCCC
InChIInChI=1S/C29H56O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-34-29(26-33-28(32)25-27(30)31)35-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-26H2,1-2H3,(H,30,31)
InChIKeyVFJBMPAZQHKQEO-UHFFFAOYSA-N
MW532.90 g/mol
LogP9.64
Rot. Bonds28

About 3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid

3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid (PubChem CID 141324926) has the molecular formula C29H56O4S2 and a molecular weight of 532.90 g/mol. Its IUPAC name is 3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid
PubChem CID141324926
Molecular FormulaC29H56O4S2
Molecular Weight532.90 g/mol
Exact Mass532.36
IUPAC Name3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid
SMILESCCCCCCCCCCCCSC(COC(=O)CC(=O)O)SCCCCCCCCCCCC
InChIInChI=1S/C29H56O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-34-29(26-33-28(32)25-27(30)31)35-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-26H2,1-2H3,(H,30,31)
InChIKeyVFJBMPAZQHKQEO-UHFFFAOYSA-N
XLogP9.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-tetradecylsulfanyloxypropanoic acid
CID 139775298
calcium;3-hexoxy-3-oxopropanoic acid;hydride
CID 174967959
methyl 3,3-bis(pentylsulfanyl)propanoate
CID 171487312
calcium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174967752
lithium;sodium;hydride;3-oxo-3-undecoxypropanoic acid
CID 174968836
1-chloropentane;3-ethoxy-3-oxopropanoic acid
CID 174303485
3-butoxy-3-oxopropanoic acid
CID 21201188
2-octadecylsulfanylpropanoyl dodecanoate;propanoic acid
CID 174431095
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
methyl 2-hexylsulfanylacetate
CID 12820437
2-hexadecylsulfanylhexanoic acid
CID 58722589
ethyl 3-octylsulfanylbutanoate
CID 101473802

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid (CID 141324926) is 3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid is CCCCCCCCCCCCSC(COC(=O)CC(=O)O)SCCCCCCCCCCCC.
What is the InChIKey of 3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid?
The InChIKey is VFJBMPAZQHKQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-34-29(26-33-28(32)25-27(30)31)35-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-26H2,1-2H3,(H,30,31).
What are the key properties of 3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid?
3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid has a molecular weight of 532.90 g/mol, XLogP of 9.64, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(dodecylsulfanyl)ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 141324926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).