2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid

C14H24O4S — CID 65442716

IUPAC2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCOC(=O)CCCCCSCC1(CC(=O)O)CC1
InChIInChI=1S/C14H24O4S/c1-2-18-13(17)6-4-3-5-9-19-11-14(7-8-14)10-12(15)16/h2-11H2,1H3,(H,15,16)
InChIKeyYDBMBDQQIRABAE-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.10
Rot. Bonds11

About 2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442716) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442716
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Name2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCCOC(=O)CCCCCSCC1(CC(=O)O)CC1
InChIInChI=1S/C14H24O4S/c1-2-18-13(17)6-4-3-5-9-19-11-14(7-8-14)10-12(15)16/h2-11H2,1H3,(H,15,16)
InChIKeyYDBMBDQQIRABAE-UHFFFAOYSA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-hydroxybutylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441692
ethyl 8-(2-ethoxyethylsulfanyl)octanoate
CID 15020144
23-ethoxy-23-oxotricosanoic acid
CID 67326593
21-ethoxy-21-oxohenicosanoic acid
CID 155487301
diethyl icosanedioate
CID 5058538
diethyl decanedioate;propanedioic acid
CID 174518023
2-(6-ethoxy-6-oxohexyl)sulfanyl-2-methylpropanoic acid
CID 81229762
diethyl hexanedioate
CID 160747628
ethyl 6-(3-hydroxy-2-methylpropyl)sulfanylhexanoate
CID 66105497
ethyl 11-acetylsulfanylundecanoate
CID 122387380
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 5-[2-[2-[2-(4-ethoxy-4-oxobutyl)sulfanylethoxy]ethoxy]ethylsulfanyl]pentanoate
CID 118267091

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65442716) is 2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid is CCOC(=O)CCCCCSCC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is YDBMBDQQIRABAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4S/c1-2-18-13(17)6-4-3-5-9-19-11-14(7-8-14)10-12(15)16/h2-11H2,1H3,(H,15,16).
What are the key properties of 2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 288.41 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-ethoxy-6-oxohexyl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).