4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol

C17H28O4 — CID 123485534

IUPAC4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol
SMILESCCC=CCC(O)CC=C1C(O)C=CC1CC(OC)OC
InChIInChI=1S/C17H28O4/c1-4-5-6-7-14(18)9-10-15-13(8-11-16(15)19)12-17(20-2)21-3/h5-6,8,10-11,13-14,16-19H,4,7,9,12H2,1-3H3
InChIKeyYANBUIZNMMFOHE-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.58
Rot. Bonds9

About 4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol

4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol (PubChem CID 123485534) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol
PubChem CID123485534
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol
SMILESCCC=CCC(O)CC=C1C(O)C=CC1CC(OC)OC
InChIInChI=1S/C17H28O4/c1-4-5-6-7-14(18)9-10-15-13(8-11-16(15)19)12-17(20-2)21-3/h5-6,8,10-11,13-14,16-19H,4,7,9,12H2,1-3H3
InChIKeyYANBUIZNMMFOHE-UHFFFAOYSA-N
XLogP2.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol?
The IUPAC name of 4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol (CID 123485534) is 4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol.
What is the SMILES notation for 4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol?
The canonical SMILES for 4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol is CCC=CCC(O)CC=C1C(O)C=CC1CC(OC)OC.
What is the InChIKey of 4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol?
The InChIKey is YANBUIZNMMFOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-5-6-7-14(18)9-10-15-13(8-11-16(15)19)12-17(20-2)21-3/h5-6,8,10-11,13-14,16-19H,4,7,9,12H2,1-3H3.
What are the key properties of 4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol?
4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol has a molecular weight of 296.41 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethyl)-5-(3-hydroxyoct-5-enylidene)cyclopent-2-en-1-ol is sourced from PubChem (CID 123485534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).