3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

C20H20O6 — CID 172694499

IUPAC3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C/C=O)ccc1O.COc1cc(C=CC=O)ccc1O
InChIInChI=1S/2C10H10O3/c2*1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2*2-7,12H,1H3/b3-2+;
InChIKeyCDFXUZFZFGCVCC-SQQVDAMQSA-N
MW356.37 g/mol
LogP3.23
Rot. Bonds6

About 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal (PubChem CID 172694499) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
PubChem CID172694499
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C/C=O)ccc1O.COc1cc(C=CC=O)ccc1O
InChIInChI=1S/2C10H10O3/c2*1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2*2-7,12H,1H3/b3-2+;
InChIKeyCDFXUZFZFGCVCC-SQQVDAMQSA-N
XLogP3.23
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
(Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 5379371
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
CID 130345281
CID 130345281
methyl (2Z,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 166068269
methyl (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 152502233
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienal
CID 12514233

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The IUPAC name of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal (CID 172694499) is 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal.
What is the SMILES notation for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The canonical SMILES for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal is COc1cc(/C=C/C=O)ccc1O.COc1cc(C=CC=O)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The InChIKey is CDFXUZFZFGCVCC-SQQVDAMQSA-N. The full InChI is InChI=1S/2C10H10O3/c2*1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2*2-7,12H,1H3/b3-2+;.
What are the key properties of 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal has a molecular weight of 356.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 172694499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).