2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal

C16H21BrO2 — CID 102142638

IUPAC2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal
SMILESC=C(Br)C(C=O)(CCCCC)c1ccc(OC)cc1
InChIInChI=1S/C16H21BrO2/c1-4-5-6-11-16(12-18,13(2)17)14-7-9-15(19-3)10-8-14/h7-10,12H,2,4-6,11H2,1,3H3
InChIKeyDMRULCHPYJKVIH-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.62
Rot. Bonds8

About 2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal

2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal (PubChem CID 102142638) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal.

Molecular Properties

Compound Name2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal
PubChem CID102142638
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal
SMILESC=C(Br)C(C=O)(CCCCC)c1ccc(OC)cc1
InChIInChI=1S/C16H21BrO2/c1-4-5-6-11-16(12-18,13(2)17)14-7-9-15(19-3)10-8-14/h7-10,12H,2,4-6,11H2,1,3H3
InChIKeyDMRULCHPYJKVIH-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene
CID 171405837
2-(4-methoxyphenyl)heptan-2-amine
CID 62621826
5-(4-methoxyphenyl)nonan-5-ol
CID 15695648
2-butyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]hexanal
CID 138978094
(3R)-3-(4-methoxyphenyl)-3-methylhexanal
CID 102367487
4-methoxy-N-pentylbenzamide
CID 3113360
4-methoxy-N-nonylbenzamide
CID 3557385
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
2-hydroxy-3-(4-methoxyphenyl)-2,3-dimethylhexanoic acid
CID 69226482
4-methoxy-N-pentanoylbenzamide
CID 175364766
anisole;1-methoxy-4-(9-methylnonadecan-9-yl)benzene;9-methylidenenonadecane;(Z)-9-methylnonadec-8-ene;(Z)-9-methylnonadec-9-ene
CID 157129760
N-[2-(4-methoxyphenyl)-2-methylpropyl]pentanamide
CID 113090425

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal?
The IUPAC name of 2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal (CID 102142638) is 2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal.
What is the SMILES notation for 2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal?
The canonical SMILES for 2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal is C=C(Br)C(C=O)(CCCCC)c1ccc(OC)cc1.
What is the InChIKey of 2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal?
The InChIKey is DMRULCHPYJKVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-4-5-6-11-16(12-18,13(2)17)14-7-9-15(19-3)10-8-14/h7-10,12H,2,4-6,11H2,1,3H3.
What are the key properties of 2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal?
2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal has a molecular weight of 325.25 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethenyl)-2-(4-methoxyphenyl)heptanal is sourced from PubChem (CID 102142638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).