2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate

C17H24O5 — CID 23112536

IUPAC2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate
SMILESC=C(CC(OC1=CCCC1)OC1=CCCC1)C(=O)OCCO
InChIInChI=1S/C17H24O5/c1-13(17(19)20-11-10-18)12-16(21-14-6-2-3-7-14)22-15-8-4-5-9-15/h6,8,16,18H,1-5,7,9-12H2
InChIKeyXRIVTJJJCRDXJR-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.96
Rot. Bonds9

About 2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate

2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate (PubChem CID 23112536) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate.

Molecular Properties

Compound Name2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate
PubChem CID23112536
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate
SMILESC=C(CC(OC1=CCCC1)OC1=CCCC1)C(=O)OCCO
InChIInChI=1S/C17H24O5/c1-13(17(19)20-11-10-18)12-16(21-14-6-2-3-7-14)22-15-8-4-5-9-15/h6,8,16,18H,1-5,7,9-12H2
InChIKeyXRIVTJJJCRDXJR-UHFFFAOYSA-N
XLogP2.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
The IUPAC name of 2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate (CID 23112536) is 2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate.
What is the SMILES notation for 2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
The canonical SMILES for 2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate is C=C(CC(OC1=CCCC1)OC1=CCCC1)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
The InChIKey is XRIVTJJJCRDXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-13(17(19)20-11-10-18)12-16(21-14-6-2-3-7-14)22-15-8-4-5-9-15/h6,8,16,18H,1-5,7,9-12H2.
What are the key properties of 2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate?
2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate has a molecular weight of 308.37 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4,4-di(cyclopenten-1-yloxy)-2-methylidenebutanoate is sourced from PubChem (CID 23112536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).