4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate

C13H16O5 — CID 175569727

IUPAC4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate
SMILESCOc1cc(C=CC(C)OC(=O)O)cc(OC)c1
InChIInChI=1S/C13H16O5/c1-9(18-13(14)15)4-5-10-6-11(16-2)8-12(7-10)17-3/h4-9H,1-3H3,(H,14,15)
InChIKeySHCGZOLEOIFCNU-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.80
Rot. Bonds5

About 4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate

4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate (PubChem CID 175569727) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate
PubChem CID175569727
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate
SMILESCOc1cc(C=CC(C)OC(=O)O)cc(OC)c1
InChIInChI=1S/C13H16O5/c1-9(18-13(14)15)4-5-10-6-11(16-2)8-12(7-10)17-3/h4-9H,1-3H3,(H,14,15)
InChIKeySHCGZOLEOIFCNU-UHFFFAOYSA-N
XLogP2.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;ethane
CID 142856131
(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid;methane
CID 134814304
1-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene
CID 139077239
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
(E)-3-(3-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 22928735
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665644
[4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] N,N-di(propan-2-yl)carbamate
CID 78127654
1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene
CID 68531173
(E)-N-(1-cyanopropan-2-yl)-3-(3,5-dimethoxyphenyl)-N-methylprop-2-enamide
CID 56825639
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665379
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665694

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate?
The IUPAC name of 4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate (CID 175569727) is 4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate is COc1cc(C=CC(C)OC(=O)O)cc(OC)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate?
The InChIKey is SHCGZOLEOIFCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-9(18-13(14)15)4-5-10-6-11(16-2)8-12(7-10)17-3/h4-9H,1-3H3,(H,14,15).
What are the key properties of 4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate?
4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate has a molecular weight of 252.27 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)but-3-en-2-yl hydrogen carbonate is sourced from PubChem (CID 175569727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).