2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid

C17H28O4S — CID 174996721

IUPAC2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid
SMILESCCSCCCC1CC(OC(=O)CC)C=C(C)C1CC(=O)O
InChIInChI=1S/C17H28O4S/c1-4-17(20)21-14-9-12(3)15(11-16(18)19)13(10-14)7-6-8-22-5-2/h9,13-15H,4-8,10-11H2,1-3H3,(H,18,19)
InChIKeyJOTCIKDYLUZFSM-UHFFFAOYSA-N
MW328.47 g/mol
LogP3.90
Rot. Bonds9

About 2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid

2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid (PubChem CID 174996721) has the molecular formula C17H28O4S and a molecular weight of 328.47 g/mol. Its IUPAC name is 2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid
PubChem CID174996721
Molecular FormulaC17H28O4S
Molecular Weight328.47 g/mol
Exact Mass328.17
IUPAC Name2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid
SMILESCCSCCCC1CC(OC(=O)CC)C=C(C)C1CC(=O)O
InChIInChI=1S/C17H28O4S/c1-4-17(20)21-14-9-12(3)15(11-16(18)19)13(10-14)7-6-8-22-5-2/h9,13-15H,4-8,10-11H2,1-3H3,(H,18,19)
InChIKeyJOTCIKDYLUZFSM-UHFFFAOYSA-N
XLogP3.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid?
The IUPAC name of 2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid (CID 174996721) is 2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid.
What is the SMILES notation for 2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid?
The canonical SMILES for 2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid is CCSCCCC1CC(OC(=O)CC)C=C(C)C1CC(=O)O.
What is the InChIKey of 2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid?
The InChIKey is JOTCIKDYLUZFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4S/c1-4-17(20)21-14-9-12(3)15(11-16(18)19)13(10-14)7-6-8-22-5-2/h9,13-15H,4-8,10-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid?
2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid has a molecular weight of 328.47 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-ethylsulfanylpropyl)-2-methyl-4-propanoyloxycyclohex-2-en-1-yl]acetic acid is sourced from PubChem (CID 174996721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).