3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol

C19H30O2 — CID 54414776

IUPAC3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol
SMILESCOC(=C(CCC(C)(C)C)C(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C19H30O2/c1-18(2,3)12-11-16(19(4,5)6)17(21-7)14-9-8-10-15(20)13-14/h8-10,13,20H,11-12H2,1-7H3
InChIKeyVWQGUKHGRYYVSK-UHFFFAOYSA-N
MW290.45 g/mol
LogP5.62
Rot. Bonds4

About 3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol

3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol (PubChem CID 54414776) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol.

Molecular Properties

Compound Name3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol
PubChem CID54414776
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol
SMILESCOC(=C(CCC(C)(C)C)C(C)(C)C)c1cccc(O)c1
InChIInChI=1S/C19H30O2/c1-18(2,3)12-11-16(19(4,5)6)17(21-7)14-9-8-10-15(20)13-14/h8-10,13,20H,11-12H2,1-7H3
InChIKeyVWQGUKHGRYYVSK-UHFFFAOYSA-N
XLogP5.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol?
The IUPAC name of 3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol (CID 54414776) is 3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol.
What is the SMILES notation for 3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol?
The canonical SMILES for 3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol is COC(=C(CCC(C)(C)C)C(C)(C)C)c1cccc(O)c1.
What is the InChIKey of 3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol?
The InChIKey is VWQGUKHGRYYVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-18(2,3)12-11-16(19(4,5)6)17(21-7)14-9-8-10-15(20)13-14/h8-10,13,20H,11-12H2,1-7H3.
What are the key properties of 3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol?
3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol has a molecular weight of 290.45 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)phenol is sourced from PubChem (CID 54414776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).