ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate

C17H28O3 — CID 21399071

IUPACethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)CC1(O)C=C(CC(C)CC=C(C)C)CC1
InChIInChI=1S/C17H28O3/c1-5-20-16(18)12-17(19)9-8-15(11-17)10-14(4)7-6-13(2)3/h6,11,14,19H,5,7-10,12H2,1-4H3
InChIKeyGWCYAUDIZQMGQF-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.77
Rot. Bonds7

About ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate

ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate (PubChem CID 21399071) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate
PubChem CID21399071
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)CC1(O)C=C(CC(C)CC=C(C)C)CC1
InChIInChI=1S/C17H28O3/c1-5-20-16(18)12-17(19)9-8-15(11-17)10-14(4)7-6-13(2)3/h6,11,14,19H,5,7-10,12H2,1-4H3
InChIKeyGWCYAUDIZQMGQF-UHFFFAOYSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate (CID 21399071) is ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate is CCOC(=O)CC1(O)C=C(CC(C)CC=C(C)C)CC1.
What is the InChIKey of ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate?
The InChIKey is GWCYAUDIZQMGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-20-16(18)12-17(19)9-8-15(11-17)10-14(4)7-6-13(2)3/h6,11,14,19H,5,7-10,12H2,1-4H3.
What are the key properties of ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate?
ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate has a molecular weight of 280.41 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,5-dimethylhex-4-enyl)-1-hydroxycyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 21399071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).