butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane

C16H32O3 — CID 87658619

IUPACbutane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane
SMILESCC(O)CCO.CCC(=COC=C(CC)CC)CC
InChIInChI=1S/C12H22O.C4H10O2/c1-5-11(6-2)9-13-10-12(7-3)8-4;1-4(6)2-3-5/h9-10H,5-8H2,1-4H3;4-6H,2-3H2,1H3
InChIKeyBTARUXFYMCXAQM-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.16
Rot. Bonds8

About butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane

butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane (PubChem CID 87658619) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane.

Molecular Properties

Compound Namebutane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane
PubChem CID87658619
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Namebutane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane
SMILESCC(O)CCO.CCC(=COC=C(CC)CC)CC
InChIInChI=1S/C12H22O.C4H10O2/c1-5-11(6-2)9-13-10-12(7-3)8-4;1-4(6)2-3-5/h9-10H,5-8H2,1-4H3;4-6H,2-3H2,1H3
InChIKeyBTARUXFYMCXAQM-UHFFFAOYSA-N
XLogP4.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane?
The IUPAC name of butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane (CID 87658619) is butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane.
What is the SMILES notation for butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane?
The canonical SMILES for butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane is CC(O)CCO.CCC(=COC=C(CC)CC)CC.
What is the InChIKey of butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane?
The InChIKey is BTARUXFYMCXAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O.C4H10O2/c1-5-11(6-2)9-13-10-12(7-3)8-4;1-4(6)2-3-5/h9-10H,5-8H2,1-4H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane?
butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane has a molecular weight of 272.43 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;3-(2-ethylbut-1-enoxymethylidene)pentane is sourced from PubChem (CID 87658619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).