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

C12H16O3 — CID 145227199

IUPACethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
SMILESCC.COc1cc(/C=C/C=O)ccc1O
InChIInChI=1S/C10H10O3.C2H6/c1-13-10-7-8(3-2-6-11)4-5-9(10)12;1-2/h2-7,12H,1H3;1-2H3/b3-2+;
InChIKeyIMDCEEUTFQRMNA-SQQVDAMQSA-N
MW208.26 g/mol
LogP2.64
Rot. Bonds3

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

ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal (PubChem CID 145227199) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Nameethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
PubChem CID145227199
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
SMILESCC.COc1cc(/C=C/C=O)ccc1O
InChIInChI=1S/C10H10O3.C2H6/c1-13-10-7-8(3-2-6-11)4-5-9(10)12;1-2/h2-7,12H,1H3;1-2H3/b3-2+;
InChIKeyIMDCEEUTFQRMNA-SQQVDAMQSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
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 (2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 152502233
methyl (2Z,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoate
CID 166068269
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193
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 ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The IUPAC name of ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal (CID 145227199) is ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal.
What is the SMILES notation for ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The canonical SMILES for ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal is CC.COc1cc(/C=C/C=O)ccc1O.
What is the InChIKey of ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The InChIKey is IMDCEEUTFQRMNA-SQQVDAMQSA-N. The full InChI is InChI=1S/C10H10O3.C2H6/c1-13-10-7-8(3-2-6-11)4-5-9(10)12;1-2/h2-7,12H,1H3;1-2H3/b3-2+;.
What are the key properties of ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal has a molecular weight of 208.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 145227199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).