(E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde

C20H26O3 — CID 90056663

IUPAC(E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=CC(C)C(C)C(C=O)C1.COc1ccccc1/C=C/C=O
InChIInChI=1S/C10H10O2.C10H16O/c1-12-10-7-3-2-5-9(10)6-4-8-11;1-7-4-8(2)9(3)10(5-7)6-11/h2-8H,1H3;4,6,8-10H,5H2,1-3H3/b6-4+;
InChIKeyVXOYOUSSLJZZQP-CVDVRWGVSA-N
MW314.43 g/mol
LogP4.33
Rot. Bonds4

About (E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde

(E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde (PubChem CID 90056663) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name(E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
PubChem CID90056663
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
SMILESCC1=CC(C)C(C)C(C=O)C1.COc1ccccc1/C=C/C=O
InChIInChI=1S/C10H10O2.C10H16O/c1-12-10-7-3-2-5-9(10)6-4-8-11;1-7-4-8(2)9(3)10(5-7)6-11/h2-8H,1H3;4,6,8-10H,5H2,1-3H3/b6-4+;
InChIKeyVXOYOUSSLJZZQP-CVDVRWGVSA-N
XLogP4.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-2-methoxyphenyl)prop-2-enal
CID 131847071
3-(2,6-dimethoxyphenyl)prop-2-enal
CID 54191678
2,7-bis[3-(2-methoxyphenyl)prop-2-enylidene]cycloheptan-1-one
CID 4711480
1-[(1E,3E)-4-bromobuta-1,3-dienyl]-2-methoxybenzene
CID 177481549
[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
1-(2-fluoroethenyl)-2-methoxybenzene
CID 134862998
2-cyano-5-(2-methoxyphenyl)-N-(2-methylcyclohexyl)penta-2,4-dienamide
CID 3994867
(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
CID 87977206
(2R)-2-[(E)-2-(2-methoxyphenyl)ethenyl]oxirane
CID 24806595
2-[2-(2-methoxyphenyl)ethenyl]-3,5,6-trimethylpyrazine
CID 141144702
(E)-3-[2-(1-aminoethoxy)phenyl]prop-2-enal
CID 173269741
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of (E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde (CID 90056663) is (E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for (E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for (E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde is CC1=CC(C)C(C)C(C=O)C1.COc1ccccc1/C=C/C=O.
What is the InChIKey of (E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is VXOYOUSSLJZZQP-CVDVRWGVSA-N. The full InChI is InChI=1S/C10H10O2.C10H16O/c1-12-10-7-3-2-5-9(10)6-4-8-11;1-7-4-8(2)9(3)10(5-7)6-11/h2-8H,1H3;4,6,8-10H,5H2,1-3H3/b6-4+;.
What are the key properties of (E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde?
(E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 314.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyphenyl)prop-2-enal;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 90056663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).