[3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol

C14H19BrO3 — CID 114472815

IUPAC[3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol
SMILESC=C(C)CCOc1c(Br)cc(CO)cc1OCC
InChIInChI=1S/C14H19BrO3/c1-4-17-13-8-11(9-16)7-12(15)14(13)18-6-5-10(2)3/h7-8,16H,2,4-6,9H2,1,3H3
InChIKeyFRHGBSNMHBHMDU-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.69
Rot. Bonds7

About [3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol

[3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol (PubChem CID 114472815) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is [3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol.

Molecular Properties

Compound Name[3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol
PubChem CID114472815
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name[3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol
SMILESC=C(C)CCOc1c(Br)cc(CO)cc1OCC
InChIInChI=1S/C14H19BrO3/c1-4-17-13-8-11(9-16)7-12(15)14(13)18-6-5-10(2)3/h7-8,16H,2,4-6,9H2,1,3H3
InChIKeyFRHGBSNMHBHMDU-UHFFFAOYSA-N
XLogP3.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133
3-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-N-methylpropanamide
CID 62325547
[3-bromo-5-ethoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]methanol
CID 106453726
[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60888518
[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]methanol
CID 65459217
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862
[3-bromo-5-ethoxy-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methanol
CID 106705140
[3-bromo-5-ethoxy-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]methanol
CID 103003506
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methanol
CID 43627218
(3,5-dibromo-4-butoxyphenyl)methanol
CID 107738793
[3-bromo-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methanol
CID 43622685

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol?
The IUPAC name of [3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol (CID 114472815) is [3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol.
What is the SMILES notation for [3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol?
The canonical SMILES for [3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol is C=C(C)CCOc1c(Br)cc(CO)cc1OCC.
What is the InChIKey of [3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol?
The InChIKey is FRHGBSNMHBHMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3/c1-4-17-13-8-11(9-16)7-12(15)14(13)18-6-5-10(2)3/h7-8,16H,2,4-6,9H2,1,3H3.
What are the key properties of [3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol?
[3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol has a molecular weight of 315.21 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-ethoxy-4-(3-methylbut-3-enoxy)phenyl]methanol is sourced from PubChem (CID 114472815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).