5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one

C14H24O3 — CID 70591949

IUPAC5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one
SMILESCCOCC(C)(C)C(=O)C=CC1CCCC1O
InChIInChI=1S/C14H24O3/c1-4-17-10-14(2,3)13(16)9-8-11-6-5-7-12(11)15/h8-9,11-12,15H,4-7,10H2,1-3H3
InChIKeyKQYBRPYYXONXEB-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.34
Rot. Bonds6

About 5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one

5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one (PubChem CID 70591949) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one
PubChem CID70591949
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one
SMILESCCOCC(C)(C)C(=O)C=CC1CCCC1O
InChIInChI=1S/C14H24O3/c1-4-17-10-14(2,3)13(16)9-8-11-6-5-7-12(11)15/h8-9,11-12,15H,4-7,10H2,1-3H3
InChIKeyKQYBRPYYXONXEB-UHFFFAOYSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.34
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 5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of 5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one (CID 70591949) is 5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for 5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one is CCOCC(C)(C)C(=O)C=CC1CCCC1O.
What is the InChIKey of 5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one?
The InChIKey is KQYBRPYYXONXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-17-10-14(2,3)13(16)9-8-11-6-5-7-12(11)15/h8-9,11-12,15H,4-7,10H2,1-3H3.
What are the key properties of 5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one?
5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one has a molecular weight of 240.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-(2-hydroxycyclopentyl)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 70591949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).