2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid

C15H26O5 — CID 70568228

IUPAC2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid
SMILESCCOCC(C)(C)C(O)C=CC1CCC(O)C1C(=O)O
InChIInChI=1S/C15H26O5/c1-4-20-9-15(2,3)12(17)8-6-10-5-7-11(16)13(10)14(18)19/h6,8,10-13,16-17H,4-5,7,9H2,1-3H3,(H,18,19)
InChIKeyNCCRDLJAKVDDIP-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.44
Rot. Bonds7

About 2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid

2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid (PubChem CID 70568228) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid
PubChem CID70568228
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid
SMILESCCOCC(C)(C)C(O)C=CC1CCC(O)C1C(=O)O
InChIInChI=1S/C15H26O5/c1-4-20-9-15(2,3)12(17)8-6-10-5-7-11(16)13(10)14(18)19/h6,8,10-13,16-17H,4-5,7,9H2,1-3H3,(H,18,19)
InChIKeyNCCRDLJAKVDDIP-UHFFFAOYSA-N
XLogP1.44
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of 2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid (CID 70568228) is 2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid is CCOCC(C)(C)C(O)C=CC1CCC(O)C1C(=O)O.
What is the InChIKey of 2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is NCCRDLJAKVDDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-4-20-9-15(2,3)12(17)8-6-10-5-7-11(16)13(10)14(18)19/h6,8,10-13,16-17H,4-5,7,9H2,1-3H3,(H,18,19).
What are the key properties of 2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid?
2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl)-5-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 70568228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).