ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate

C17H28O3 — CID 21399113

IUPACethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(C)CCC(C)(C)O)CC1
InChIInChI=1S/C17H28O3/c1-5-20-16(18)12-15-7-6-14(11-15)10-13(2)8-9-17(3,4)19/h11-13,19H,5-10H2,1-4H3/b15-12+
InChIKeyGPAUJZBQPZNQMK-NTCAYCPXSA-N
MW280.41 g/mol
LogP3.77
Rot. Bonds7

About ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate

ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate (PubChem CID 21399113) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate
PubChem CID21399113
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate
SMILESCCOC(=O)/C=C1/C=C(CC(C)CCC(C)(C)O)CC1
InChIInChI=1S/C17H28O3/c1-5-20-16(18)12-15-7-6-14(11-15)10-13(2)8-9-17(3,4)19/h11-13,19H,5-10H2,1-4H3/b15-12+
InChIKeyGPAUJZBQPZNQMK-NTCAYCPXSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate (CID 21399113) is ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate is CCOC(=O)/C=C1/C=C(CC(C)CCC(C)(C)O)CC1.
What is the InChIKey of ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate?
The InChIKey is GPAUJZBQPZNQMK-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-20-16(18)12-15-7-6-14(11-15)10-13(2)8-9-17(3,4)19/h11-13,19H,5-10H2,1-4H3/b15-12+.
What are the key properties of ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate?
ethyl (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]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 (2E)-2-[3-(5-hydroxy-2,5-dimethylhexyl)cyclopent-2-en-1-ylidene]acetate is sourced from PubChem (CID 21399113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).