2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol

C12H22O3 — CID 87872077

IUPAC2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol
SMILESC=CCC(C)(CO)OC(C)(CO)CC=C
InChIInChI=1S/C12H22O3/c1-5-7-11(3,9-13)15-12(4,10-14)8-6-2/h5-6,13-14H,1-2,7-10H2,3-4H3
InChIKeyWHTOKBXNTHLSCO-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.66
Rot. Bonds8

About 2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol

2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol (PubChem CID 87872077) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol.

Molecular Properties

Compound Name2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol
PubChem CID87872077
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol
SMILESC=CCC(C)(CO)OC(C)(CO)CC=C
InChIInChI=1S/C12H22O3/c1-5-7-11(3,9-13)15-12(4,10-14)8-6-2/h5-6,13-14H,1-2,7-10H2,3-4H3
InChIKeyWHTOKBXNTHLSCO-UHFFFAOYSA-N
XLogP1.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol?
The IUPAC name of 2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol (CID 87872077) is 2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol.
What is the SMILES notation for 2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol?
The canonical SMILES for 2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol is C=CCC(C)(CO)OC(C)(CO)CC=C.
What is the InChIKey of 2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol?
The InChIKey is WHTOKBXNTHLSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-11(3,9-13)15-12(4,10-14)8-6-2/h5-6,13-14H,1-2,7-10H2,3-4H3.
What are the key properties of 2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol?
2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol has a molecular weight of 214.30 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-methylpent-4-en-2-yl)oxy-2-methylpent-4-en-1-ol is sourced from PubChem (CID 87872077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).