5,5-dimethoxypent-3-enyl benzoate

C14H18O4 — CID 135362399

IUPAC5,5-dimethoxypent-3-enyl benzoate
SMILESCOC(C=CCCOC(=O)c1ccccc1)OC
InChIInChI=1S/C14H18O4/c1-16-13(17-2)10-6-7-11-18-14(15)12-8-4-3-5-9-12/h3-6,8-10,13H,7,11H2,1-2H3
InChIKeyZHDIOLQXCIAXGT-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.41
Rot. Bonds7

About 5,5-dimethoxypent-3-enyl benzoate

5,5-dimethoxypent-3-enyl benzoate (PubChem CID 135362399) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5,5-dimethoxypent-3-enyl benzoate.

Molecular Properties

Compound Name5,5-dimethoxypent-3-enyl benzoate
PubChem CID135362399
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5,5-dimethoxypent-3-enyl benzoate
SMILESCOC(C=CCCOC(=O)c1ccccc1)OC
InChIInChI=1S/C14H18O4/c1-16-13(17-2)10-6-7-11-18-14(15)12-8-4-3-5-9-12/h3-6,8-10,13H,7,11H2,1-2H3
InChIKeyZHDIOLQXCIAXGT-UHFFFAOYSA-N
XLogP2.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-11,11-diethoxyundec-9-enyl] benzoate
CID 11122026
azane;2-methoxyethyl benzoate
CID 174560204
[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate
CID 164819883
4-methoxypentyl benzoate
CID 177401647
2-benzoyloxyethyl benzoate;ethene
CID 67969171
[(E)-5-iodopent-4-enyl] benzoate
CID 102327620
penta-3,4-dienyl benzoate
CID 11252454
5-oxopentyl benzoate
CID 569875
bis[(Z)-hex-3-enyl] benzene-1,3-dicarboxylate
CID 91698045
3-propyliminopropyl benzoate
CID 175448950
3-oxobutyl benzoate
CID 10899468
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethoxypent-3-enyl benzoate?
The IUPAC name of 5,5-dimethoxypent-3-enyl benzoate (CID 135362399) is 5,5-dimethoxypent-3-enyl benzoate.
What is the SMILES notation for 5,5-dimethoxypent-3-enyl benzoate?
The canonical SMILES for 5,5-dimethoxypent-3-enyl benzoate is COC(C=CCCOC(=O)c1ccccc1)OC.
What is the InChIKey of 5,5-dimethoxypent-3-enyl benzoate?
The InChIKey is ZHDIOLQXCIAXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-16-13(17-2)10-6-7-11-18-14(15)12-8-4-3-5-9-12/h3-6,8-10,13H,7,11H2,1-2H3.
What are the key properties of 5,5-dimethoxypent-3-enyl benzoate?
5,5-dimethoxypent-3-enyl benzoate has a molecular weight of 250.29 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethoxypent-3-enyl benzoate is sourced from PubChem (CID 135362399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).