1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol

C13H18O2 — CID 11344770

IUPAC1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol
SMILESC=CC(C)(C)C(O)c1ccc(CO)cc1
InChIInChI=1S/C13H18O2/c1-4-13(2,3)12(15)11-7-5-10(9-14)6-8-11/h4-8,12,14-15H,1,9H2,2-3H3
InChIKeyUVMPAKFPJFQTPD-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.42
Rot. Bonds4

About 1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol

1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol (PubChem CID 11344770) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol
PubChem CID11344770
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol
SMILESC=CC(C)(C)C(O)c1ccc(CO)cc1
InChIInChI=1S/C13H18O2/c1-4-13(2,3)12(15)11-7-5-10(9-14)6-8-11/h4-8,12,14-15H,1,9H2,2-3H3
InChIKeyUVMPAKFPJFQTPD-UHFFFAOYSA-N
XLogP2.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol (CID 11344770) is 1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol.
What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol is C=CC(C)(C)C(O)c1ccc(CO)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol?
The InChIKey is UVMPAKFPJFQTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-13(2,3)12(15)11-7-5-10(9-14)6-8-11/h4-8,12,14-15H,1,9H2,2-3H3.
What are the key properties of 1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol?
1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol has a molecular weight of 206.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)phenyl]-2,2-dimethylbut-3-en-1-ol is sourced from PubChem (CID 11344770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).