5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal

C14H16O4 — CID 174593371

IUPAC5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
SMILESCOc1cc(C=CC(=O)C(C)(C)C=O)ccc1O
InChIInChI=1S/C14H16O4/c1-14(2,9-15)13(17)7-5-10-4-6-11(16)12(8-10)18-3/h4-9,16H,1-3H3
InChIKeyLOBKSLFNMZADPQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.21
Rot. Bonds5

About 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal

5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal (PubChem CID 174593371) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal.

Molecular Properties

Compound Name5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
PubChem CID174593371
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
SMILESCOc1cc(C=CC(=O)C(C)(C)C=O)ccc1O
InChIInChI=1S/C14H16O4/c1-14(2,9-15)13(17)7-5-10-4-6-11(16)12(8-10)18-3/h4-9,16H,1-3H3
InChIKeyLOBKSLFNMZADPQ-UHFFFAOYSA-N
XLogP2.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal
CID 126747979
(E)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 68817069
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione
CID 68815817
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
CID 46175117

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal?
The IUPAC name of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal (CID 174593371) is 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal.
What is the SMILES notation for 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal?
The canonical SMILES for 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal is COc1cc(C=CC(=O)C(C)(C)C=O)ccc1O.
What is the InChIKey of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal?
The InChIKey is LOBKSLFNMZADPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-14(2,9-15)13(17)7-5-10-4-6-11(16)12(8-10)18-3/h4-9,16H,1-3H3.
What are the key properties of 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal?
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal has a molecular weight of 248.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal is sourced from PubChem (CID 174593371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).