4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal

C18H20O3 — CID 86141034

IUPAC4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal
SMILESCOc1c(C)c(CC=C(C)C=O)c(OC)c2ccccc12
InChIInChI=1S/C18H20O3/c1-12(11-19)9-10-14-13(2)17(20-3)15-7-5-6-8-16(15)18(14)21-4/h5-9,11H,10H2,1-4H3
InChIKeyJARWRKXUVYSBTN-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.85
Rot. Bonds5

About 4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal

4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal (PubChem CID 86141034) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal.

Molecular Properties

Compound Name4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal
PubChem CID86141034
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal
SMILESCOc1c(C)c(CC=C(C)C=O)c(OC)c2ccccc12
InChIInChI=1S/C18H20O3/c1-12(11-19)9-10-14-13(2)17(20-3)15-7-5-6-8-16(15)18(14)21-4/h5-9,11H,10H2,1-4H3
InChIKeyJARWRKXUVYSBTN-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
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

(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal
CID 89014549
(E)-7-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-5-methylhept-5-en-1-ol
CID 5469370
(E)-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-ene-2,3-diol
CID 70594960
1,4-dimethoxy-2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene
CID 118053661
3-bromo-8-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2,6-dimethyloct-6-en-2-ol
CID 57132080
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
CID 46180244
1-[4-(benzenesulfonyl)-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
CID 53428027
(2E)-2-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methylidene]butanoic acid
CID 70835103
(2Z)-2-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methylidene]butanoic acid
CID 70835115
2-(3-bromo-1,4-dimethoxynaphthalen-2-yl)acetaldehyde
CID 10380614
magnesium;(2E,6E,10E,14E,18E,22E)-1-bromo-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaene;1,4-dimethoxy-3-methyl-2H-naphthalen-2-ide;2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-1,4-dimethoxy-3-methylnaphthalene;bromide
CID 161293164
3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)propyl methanesulfonate
CID 86718813

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal?
The IUPAC name of 4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal (CID 86141034) is 4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal.
What is the SMILES notation for 4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal?
The canonical SMILES for 4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal is COc1c(C)c(CC=C(C)C=O)c(OC)c2ccccc12.
What is the InChIKey of 4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal?
The InChIKey is JARWRKXUVYSBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12(11-19)9-10-14-13(2)17(20-3)15-7-5-6-8-16(15)18(14)21-4/h5-9,11H,10H2,1-4H3.
What are the key properties of 4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal?
4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal has a molecular weight of 284.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylbut-2-enal is sourced from PubChem (CID 86141034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).