3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid

C21H34O6 — CID 156682374

IUPAC3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid
SMILESCCC(CC)(OC(C)=O)C1CC=CCC1C(CC)(CC)OC(=O)CC(=O)O
InChIInChI=1S/C21H34O6/c1-6-20(7-2,26-15(5)22)16-12-10-11-13-17(16)21(8-3,9-4)27-19(25)14-18(23)24/h10-11,16-17H,6-9,12-14H2,1-5H3,(H,23,24)
InChIKeyZDFSEDQYWFTTBC-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.27
Rot. Bonds10

About 3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid

3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid (PubChem CID 156682374) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid
PubChem CID156682374
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid
SMILESCCC(CC)(OC(C)=O)C1CC=CCC1C(CC)(CC)OC(=O)CC(=O)O
InChIInChI=1S/C21H34O6/c1-6-20(7-2,26-15(5)22)16-12-10-11-13-17(16)21(8-3,9-4)27-19(25)14-18(23)24/h10-11,16-17H,6-9,12-14H2,1-5H3,(H,23,24)
InChIKeyZDFSEDQYWFTTBC-UHFFFAOYSA-N
XLogP4.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
3-(2-bicyclo[2.2.2]oct-5-enyl)pentan-3-yl acetate
CID 156682394
3-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)pentan-3-yl acetate
CID 156682389
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
3-[3-(2-carboxyacetyl)oxynonan-3-yloxy]-3-oxopropanoic acid
CID 155250044
3-(3-benzylpentan-3-yloxy)-3-oxopropanoic acid
CID 54187155
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
3-cyclohex-3-en-1-ylpentan-3-yl 2-formyloxyacetate
CID 144783125
lithium;potassium;hydride;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174967926
3-[3-(6-methylsulfanyl-2,3,4,9-tetrahydro-1H-carbazol-2-yl)pentan-3-yloxy]-3-oxopropanoic acid
CID 54357755
3-[4-[3-(2-sulfanylacetyl)oxypentan-3-yl]cyclohexyl]pentan-3-yl 2-sulfanylacetate
CID 59440731
3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-3-oxopropanoic acid
CID 170442750

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid?
The IUPAC name of 3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid (CID 156682374) is 3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid is CCC(CC)(OC(C)=O)C1CC=CCC1C(CC)(CC)OC(=O)CC(=O)O.
What is the InChIKey of 3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid?
The InChIKey is ZDFSEDQYWFTTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-6-20(7-2,26-15(5)22)16-12-10-11-13-17(16)21(8-3,9-4)27-19(25)14-18(23)24/h10-11,16-17H,6-9,12-14H2,1-5H3,(H,23,24).
What are the key properties of 3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid?
3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid has a molecular weight of 382.50 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(3-acetyloxypentan-3-yl)cyclohex-3-en-1-yl]pentan-3-yloxy]-3-oxopropanoic acid is sourced from PubChem (CID 156682374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).