2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol

C11H22O3 — CID 134903024

IUPAC2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol
SMILESCOC/C=C/CCCC(CO)CCO
InChIInChI=1S/C11H22O3/c1-14-9-5-3-2-4-6-11(10-13)7-8-12/h3,5,11-13H,2,4,6-10H2,1H3/b5-3+
InChIKeyAFAHICHVRBRWKB-HWKANZROSA-N
MW202.29 g/mol
LogP1.35
Rot. Bonds9

About 2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol

2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol (PubChem CID 134903024) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol.

Molecular Properties

Compound Name2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol
PubChem CID134903024
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol
SMILESCOC/C=C/CCCC(CO)CCO
InChIInChI=1S/C11H22O3/c1-14-9-5-3-2-4-6-11(10-13)7-8-12/h3,5,11-13H,2,4,6-10H2,1H3/b5-3+
InChIKeyAFAHICHVRBRWKB-HWKANZROSA-N
XLogP1.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol?
The IUPAC name of 2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol (CID 134903024) is 2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol.
What is the SMILES notation for 2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol?
The canonical SMILES for 2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol is COC/C=C/CCCC(CO)CCO.
What is the InChIKey of 2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol?
The InChIKey is AFAHICHVRBRWKB-HWKANZROSA-N. The full InChI is InChI=1S/C11H22O3/c1-14-9-5-3-2-4-6-11(10-13)7-8-12/h3,5,11-13H,2,4,6-10H2,1H3/b5-3+.
What are the key properties of 2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol?
2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol has a molecular weight of 202.29 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-methoxyhex-4-enyl]butane-1,4-diol is sourced from PubChem (CID 134903024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).