[4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol

C13H14O2 — CID 10998071

IUPAC[4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol
SMILESC=C(C)C#Cc1cc(CO)ccc1OC
InChIInChI=1S/C13H14O2/c1-10(2)4-6-12-8-11(9-14)5-7-13(12)15-3/h5,7-8,14H,1,9H2,2-3H3
InChIKeyDHEWMSAMJLJBQB-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.12
Rot. Bonds2

About [4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol

[4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol (PubChem CID 10998071) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is [4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol.

Molecular Properties

Compound Name[4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol
PubChem CID10998071
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name[4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol
SMILESC=C(C)C#Cc1cc(CO)ccc1OC
InChIInChI=1S/C13H14O2/c1-10(2)4-6-12-8-11(9-14)5-7-13(12)15-3/h5,7-8,14H,1,9H2,2-3H3
InChIKeyDHEWMSAMJLJBQB-UHFFFAOYSA-N
XLogP2.12
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol?
The IUPAC name of [4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol (CID 10998071) is [4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol.
What is the SMILES notation for [4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol?
The canonical SMILES for [4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol is C=C(C)C#Cc1cc(CO)ccc1OC.
What is the InChIKey of [4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol?
The InChIKey is DHEWMSAMJLJBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-10(2)4-6-12-8-11(9-14)5-7-13(12)15-3/h5,7-8,14H,1,9H2,2-3H3.
What are the key properties of [4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol?
[4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol has a molecular weight of 202.25 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol is sourced from PubChem (CID 10998071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).