[4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate

C13H16O5 — CID 175083671

IUPAC[4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate
SMILESCOC(=CCCOC(=O)O)c1cccc(OC)c1
InChIInChI=1S/C13H16O5/c1-16-11-6-3-5-10(9-11)12(17-2)7-4-8-18-13(14)15/h3,5-7,9H,4,8H2,1-2H3,(H,14,15)
InChIKeyBSONGRNTGCRODM-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.77
Rot. Bonds6

About [4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate

[4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate (PubChem CID 175083671) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate
PubChem CID175083671
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate
SMILESCOC(=CCCOC(=O)O)c1cccc(OC)c1
InChIInChI=1S/C13H16O5/c1-16-11-6-3-5-10(9-11)12(17-2)7-4-8-18-13(14)15/h3,5-7,9H,4,8H2,1-2H3,(H,14,15)
InChIKeyBSONGRNTGCRODM-UHFFFAOYSA-N
XLogP2.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3-methoxyphenyl)-5-phenylpent-2-en-1-one
CID 162676088
3-ethoxycarbonyl-4-(3-methoxyphenyl)pent-3-enoic acid
CID 3577559
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
2-(3-methoxyphenyl)-2-oxoacetamide
CID 116924501
(E)-3-amino-2-(3-methoxyphenyl)prop-2-enal
CID 173430075
3-hydroxy-1,3-bis(3-methoxyphenyl)-2-methylprop-2-en-1-one
CID 27818254
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
N-[2-(3-methoxyphenyl)-2-oxoethyl]formamide
CID 87584613
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
N-ethyl-4-(3-methoxyphenyl)pent-3-en-1-amine
CID 79599241
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate?
The IUPAC name of [4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate (CID 175083671) is [4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate.
What is the SMILES notation for [4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate?
The canonical SMILES for [4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate is COC(=CCCOC(=O)O)c1cccc(OC)c1.
What is the InChIKey of [4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate?
The InChIKey is BSONGRNTGCRODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-11-6-3-5-10(9-11)12(17-2)7-4-8-18-13(14)15/h3,5-7,9H,4,8H2,1-2H3,(H,14,15).
What are the key properties of [4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate?
[4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate has a molecular weight of 252.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-4-(3-methoxyphenyl)but-3-enyl] hydrogen carbonate is sourced from PubChem (CID 175083671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).