bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal

C24H32O3 — CID 172594922

IUPACbis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal
SMILESC=CC(=C)C.C=CC=O.COc1ccc(C)cc1.COc1ccc(C)cc1
InChIInChI=1S/2C8H10O.C5H8.C3H4O/c2*1-7-3-5-8(9-2)6-4-7;1-4-5(2)3;1-2-3-4/h2*3-6H,1-2H3;4H,1-2H2,3H3;2-3H,1H2
InChIKeyBEDGGGHNVTXEKU-UHFFFAOYSA-N
MW368.52 g/mol
LogP6.13
Rot. Bonds4

About bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal

bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal (PubChem CID 172594922) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal.

Molecular Properties

Compound Namebis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal
PubChem CID172594922
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Namebis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal
SMILESC=CC(=C)C.C=CC=O.COc1ccc(C)cc1.COc1ccc(C)cc1
InChIInChI=1S/2C8H10O.C5H8.C3H4O/c2*1-7-3-5-8(9-2)6-4-7;1-4-5(2)3;1-2-3-4/h2*3-6H,1-2H3;4H,1-2H2,3H3;2-3H,1H2
InChIKeyBEDGGGHNVTXEKU-UHFFFAOYSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.13
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
1-ethenyl-4-methoxybenzene;2-methylbuta-1,3-diene
CID 21495831
1-(113C)methoxy-4-methylbenzene
CID 166176950
(Z)-but-2-ene;1-methoxy-4-methylbenzene
CID 143799535
1,4-dimethoxybenzene;ethane;methane;1,4-xylene
CID 161140185
1-[3,4-dimethylidene-5-(4-methylphenyl)hexa-1,5-dien-2-yl]-4-methoxybenzene
CID 162401228
4-methoxyphenol;4-methylphenol
CID 158312507
1-ethenyl-4-methylbenzene;2-methylbuta-1,3-diene;2-methylprop-1-ene
CID 159294849
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
formaldehyde;1-[4-(4-methoxyphenyl)phenyl]-4-[4-(4-methylphenyl)phenoxy]benzene
CID 144891551
1-methoxy-4-methylbenzene;propane
CID 142064987
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054

Frequently Asked Questions

What is the IUPAC name of bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal?
The IUPAC name of bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal (CID 172594922) is bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal.
What is the SMILES notation for bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal?
The canonical SMILES for bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal is C=CC(=C)C.C=CC=O.COc1ccc(C)cc1.COc1ccc(C)cc1.
What is the InChIKey of bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal?
The InChIKey is BEDGGGHNVTXEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10O.C5H8.C3H4O/c2*1-7-3-5-8(9-2)6-4-7;1-4-5(2)3;1-2-3-4/h2*3-6H,1-2H3;4H,1-2H2,3H3;2-3H,1H2.
What are the key properties of bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal?
bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal has a molecular weight of 368.52 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methoxy-4-methylbenzene);2-methylbuta-1,3-diene;prop-2-enal is sourced from PubChem (CID 172594922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).