ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate

C21H36O3 — CID 21481375

IUPACethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(CC)CCCC(C)(O)CC)CCC1
InChIInChI=1S/C21H36O3/c1-5-17(12-9-13-21(4,23)6-2)14-18-10-8-11-19(15-18)16-20(22)24-7-3/h15-17,23H,5-14H2,1-4H3/b19-16+
InChIKeySBFZYCQIBLHQOY-KNTRCKAVSA-N
MW336.52 g/mol
LogP5.33
Rot. Bonds10

About ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate

ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate (PubChem CID 21481375) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate
PubChem CID21481375
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Nameethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(CC)CCCC(C)(O)CC)CCC1
InChIInChI=1S/C21H36O3/c1-5-17(12-9-13-21(4,23)6-2)14-18-10-8-11-19(15-18)16-20(22)24-7-3/h15-17,23H,5-14H2,1-4H3/b19-16+
InChIKeySBFZYCQIBLHQOY-KNTRCKAVSA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate (CID 21481375) is ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate is CCOC(=O)/C=C1/C=C(CC(CC)CCCC(C)(O)CC)CCC1.
What is the InChIKey of ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is SBFZYCQIBLHQOY-KNTRCKAVSA-N. The full InChI is InChI=1S/C21H36O3/c1-5-17(12-9-13-21(4,23)6-2)14-18-10-8-11-19(15-18)16-20(22)24-7-3/h15-17,23H,5-14H2,1-4H3/b19-16+.
What are the key properties of ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate?
ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 336.52 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-(2-ethyl-6-hydroxy-6-methyloctyl)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 21481375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).