4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol

C14H20O3 — CID 121393023

IUPAC4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol
SMILESCc1ccc(C2(CCCCO)OCCO2)cc1
InChIInChI=1S/C14H20O3/c1-12-4-6-13(7-5-12)14(8-2-3-9-15)16-10-11-17-14/h4-7,15H,2-3,8-11H2,1H3
InChIKeyVEDYDOPBVBWAGT-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.36
Rot. Bonds5

About 4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol

4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol (PubChem CID 121393023) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol
PubChem CID121393023
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol
SMILESCc1ccc(C2(CCCCO)OCCO2)cc1
InChIInChI=1S/C14H20O3/c1-12-4-6-13(7-5-12)14(8-2-3-9-15)16-10-11-17-14/h4-7,15H,2-3,8-11H2,1H3
InChIKeyVEDYDOPBVBWAGT-UHFFFAOYSA-N
XLogP2.36
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol?
The IUPAC name of 4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol (CID 121393023) is 4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol.
What is the SMILES notation for 4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol?
The canonical SMILES for 4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol is Cc1ccc(C2(CCCCO)OCCO2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol?
The InChIKey is VEDYDOPBVBWAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-12-4-6-13(7-5-12)14(8-2-3-9-15)16-10-11-17-14/h4-7,15H,2-3,8-11H2,1H3.
What are the key properties of 4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol?
4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol has a molecular weight of 236.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-1,3-dioxolan-2-yl]butan-1-ol is sourced from PubChem (CID 121393023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).