1,4-bis(3-methylbut-2-enoxy)butan-2-ol

C14H26O3 — CID 164773983

IUPAC1,4-bis(3-methylbut-2-enoxy)butan-2-ol
SMILESCC(C)=CCOCCC(O)COCC=C(C)C
InChIInChI=1S/C14H26O3/c1-12(2)5-8-16-10-7-14(15)11-17-9-6-13(3)4/h5-6,14-15H,7-11H2,1-4H3
InChIKeyBHJILRCATJTHSZ-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.70
Rot. Bonds9

About 1,4-bis(3-methylbut-2-enoxy)butan-2-ol

1,4-bis(3-methylbut-2-enoxy)butan-2-ol (PubChem CID 164773983) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1,4-bis(3-methylbut-2-enoxy)butan-2-ol.

Molecular Properties

Compound Name1,4-bis(3-methylbut-2-enoxy)butan-2-ol
PubChem CID164773983
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1,4-bis(3-methylbut-2-enoxy)butan-2-ol
SMILESCC(C)=CCOCCC(O)COCC=C(C)C
InChIInChI=1S/C14H26O3/c1-12(2)5-8-16-10-7-14(15)11-17-9-6-13(3)4/h5-6,14-15H,7-11H2,1-4H3
InChIKeyBHJILRCATJTHSZ-UHFFFAOYSA-N
XLogP2.70
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4-bis(3-methylbut-2-enoxy)butan-2-ol 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 1,4-bis(3-methylbut-2-enoxy)butan-2-ol?
The IUPAC name of 1,4-bis(3-methylbut-2-enoxy)butan-2-ol (CID 164773983) is 1,4-bis(3-methylbut-2-enoxy)butan-2-ol.
What is the SMILES notation for 1,4-bis(3-methylbut-2-enoxy)butan-2-ol?
The canonical SMILES for 1,4-bis(3-methylbut-2-enoxy)butan-2-ol is CC(C)=CCOCCC(O)COCC=C(C)C.
What is the InChIKey of 1,4-bis(3-methylbut-2-enoxy)butan-2-ol?
The InChIKey is BHJILRCATJTHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-12(2)5-8-16-10-7-14(15)11-17-9-6-13(3)4/h5-6,14-15H,7-11H2,1-4H3.
What are the key properties of 1,4-bis(3-methylbut-2-enoxy)butan-2-ol?
1,4-bis(3-methylbut-2-enoxy)butan-2-ol has a molecular weight of 242.36 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-methylbut-2-enoxy)butan-2-ol is sourced from PubChem (CID 164773983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).