ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate

C16H28O3 — CID 21399059

IUPACethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate
SMILESCCCCC(C)CC1=CC(O)(CC(=O)OCC)CC1
InChIInChI=1S/C16H28O3/c1-4-6-7-13(3)10-14-8-9-16(18,11-14)12-15(17)19-5-2/h11,13,18H,4-10,12H2,1-3H3
InChIKeyNNRFXXJDQFRCSA-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.61
Rot. Bonds8

About ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate

ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate (PubChem CID 21399059) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate
PubChem CID21399059
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate
SMILESCCCCC(C)CC1=CC(O)(CC(=O)OCC)CC1
InChIInChI=1S/C16H28O3/c1-4-6-7-13(3)10-14-8-9-16(18,11-14)12-15(17)19-5-2/h11,13,18H,4-10,12H2,1-3H3
InChIKeyNNRFXXJDQFRCSA-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.61
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-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate (CID 21399059) is ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate is CCCCC(C)CC1=CC(O)(CC(=O)OCC)CC1.
What is the InChIKey of ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate?
The InChIKey is NNRFXXJDQFRCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-6-7-13(3)10-14-8-9-16(18,11-14)12-15(17)19-5-2/h11,13,18H,4-10,12H2,1-3H3.
What are the key properties of ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate?
ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate has a molecular weight of 268.40 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-hydroxy-3-(2-methylhexyl)cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 21399059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).