ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate

C21H38O3 — CID 21399065

IUPACethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)CC1(O)C=C(CC(CC)CCCC(C)CC)CCC1
InChIInChI=1S/C21H38O3/c1-5-17(4)10-8-11-18(6-2)14-19-12-9-13-21(23,15-19)16-20(22)24-7-3/h15,17-18,23H,5-14,16H2,1-4H3
InChIKeyAAPGYVDPCFHEPE-UHFFFAOYSA-N
MW338.53 g/mol
LogP5.41
Rot. Bonds11

About ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate

ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate (PubChem CID 21399065) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate
PubChem CID21399065
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Nameethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)CC1(O)C=C(CC(CC)CCCC(C)CC)CCC1
InChIInChI=1S/C21H38O3/c1-5-17(4)10-8-11-18(6-2)14-19-12-9-13-21(23,15-19)16-20(22)24-7-3/h15,17-18,23H,5-14,16H2,1-4H3
InChIKeyAAPGYVDPCFHEPE-UHFFFAOYSA-N
XLogP5.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate with MolForge

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Related Compounds

Zincophorin
CID 11757702
Plakortide N
CID 10090339
Plakortide M
CID 11724719
Griseochelin
CID 6438636
Methyl 2-((3S,6R)-4,6-Diethyl-6-((2S)-2-Methylhexyl)-3H-1,2-Dioxin-3-Yl)Acetate
CID 21583534
Plakortide H
CID 10044448
[(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 2-(5-ethenyl-5-methyloxolan-2-yl)propanoate
CID 45783069
methyl 2-[(3S,6R)-4,6-diethyl-6-[(2S)-2-ethylhexyl]-3H-1,2-dioxin-3-yl]acetate
CID 101898597
Woodylide A
CID 71720654
Haterumadioxin B
CID 44584773
2-[4,6-diethyl-6-[(E)-4-ethyl-2-methyloct-5-enyl]-3H-1,2-dioxin-3-yl]acetic acid
CID 10383393
2-[4,6-diethyl-6-(4-ethyl-2-methyloctyl)-3H-1,2-dioxin-3-yl]acetic acid
CID 14658761

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate (CID 21399065) is ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate is CCOC(=O)CC1(O)C=C(CC(CC)CCCC(C)CC)CCC1.
What is the InChIKey of ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate?
The InChIKey is AAPGYVDPCFHEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3/c1-5-17(4)10-8-11-18(6-2)14-19-12-9-13-21(23,15-19)16-20(22)24-7-3/h15,17-18,23H,5-14,16H2,1-4H3.
What are the key properties of ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate?
ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate has a molecular weight of 338.53 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-ethyl-6-methyloctyl)-1-hydroxycyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 21399065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).