4-(2-bromoethenyl)phenol;dodecanoic acid

C20H31BrO3 — CID 174566779

IUPAC4-(2-bromoethenyl)phenol;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.Oc1ccc(C=CBr)cc1
InChIInChI=1S/C12H24O2.C8H7BrO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;9-6-5-7-1-3-8(10)4-2-7/h2-11H2,1H3,(H,13,14);1-6,10H
InChIKeyDAZHORSXARPRHM-UHFFFAOYSA-N
MW399.37 g/mol
LogP6.75
Rot. Bonds11

About 4-(2-bromoethenyl)phenol;dodecanoic acid

4-(2-bromoethenyl)phenol;dodecanoic acid (PubChem CID 174566779) has the molecular formula C20H31BrO3 and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-(2-bromoethenyl)phenol;dodecanoic acid.

Molecular Properties

Compound Name4-(2-bromoethenyl)phenol;dodecanoic acid
PubChem CID174566779
Molecular FormulaC20H31BrO3
Molecular Weight399.37 g/mol
Exact Mass398.15
IUPAC Name4-(2-bromoethenyl)phenol;dodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.Oc1ccc(C=CBr)cc1
InChIInChI=1S/C12H24O2.C8H7BrO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;9-6-5-7-1-3-8(10)4-2-7/h2-11H2,1H3,(H,13,14);1-6,10H
InChIKeyDAZHORSXARPRHM-UHFFFAOYSA-N
XLogP6.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

calcium;hydride;octadecanoic acid;phenol
CID 173411979
4-aminophenol;dodecanoic acid
CID 157063847
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
hexadecanoic acid;4-[(4-hydroxyphenyl)-diphenylmethyl]phenol
CID 159142492
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;bis(tridecanoic acid)
CID 90370413
2-(4-hydroxyphenyl)ethenyl tetradecanoate
CID 6710065
CID 87085916
CID 87085916
CID 87086172
CID 87086172
CID 131879320
CID 131879320
CID 87384567
CID 87384567
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] hexacosanoate
CID 141473450
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethenyl)phenol;dodecanoic acid?
The IUPAC name of 4-(2-bromoethenyl)phenol;dodecanoic acid (CID 174566779) is 4-(2-bromoethenyl)phenol;dodecanoic acid.
What is the SMILES notation for 4-(2-bromoethenyl)phenol;dodecanoic acid?
The canonical SMILES for 4-(2-bromoethenyl)phenol;dodecanoic acid is CCCCCCCCCCCC(=O)O.Oc1ccc(C=CBr)cc1.
What is the InChIKey of 4-(2-bromoethenyl)phenol;dodecanoic acid?
The InChIKey is DAZHORSXARPRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C8H7BrO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;9-6-5-7-1-3-8(10)4-2-7/h2-11H2,1H3,(H,13,14);1-6,10H.
What are the key properties of 4-(2-bromoethenyl)phenol;dodecanoic acid?
4-(2-bromoethenyl)phenol;dodecanoic acid has a molecular weight of 399.37 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethenyl)phenol;dodecanoic acid is sourced from PubChem (CID 174566779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).