[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate

C20H30O4 — CID 10854198

IUPAC[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate
SMILESCCCCCCC[C@H](/C=C/C(OC)OC)OC(=O)c1ccccc1
InChIInChI=1S/C20H30O4/c1-4-5-6-7-11-14-18(15-16-19(22-2)23-3)24-20(21)17-12-9-8-10-13-17/h8-10,12-13,15-16,18-19H,4-7,11,14H2,1-3H3/b16-15+/t18-/m1/s1
InChIKeyCSDUYLYNOPIGMO-WXWBBQJKSA-N
MW334.46 g/mol
LogP4.75
Rot. Bonds12

About [(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate

[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate (PubChem CID 10854198) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate.

Molecular Properties

Compound Name[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate
PubChem CID10854198
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate
SMILESCCCCCCC[C@H](/C=C/C(OC)OC)OC(=O)c1ccccc1
InChIInChI=1S/C20H30O4/c1-4-5-6-7-11-14-18(15-16-19(22-2)23-3)24-20(21)17-12-9-8-10-13-17/h8-10,12-13,15-16,18-19H,4-7,11,14H2,1-3H3/b16-15+/t18-/m1/s1
InChIKeyCSDUYLYNOPIGMO-WXWBBQJKSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.75
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

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CID 12015067
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1-hydroxydecyl benzoate
CID 54112556
[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate
CID 135066312
decan-4-yl benzoate
CID 13141769
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
[(1R)-1-dimethoxyphosphoryldodecyl] benzoate
CID 102395340
[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
CID 122231048
2-aminodecyl benzoate
CID 141308993

Frequently Asked Questions

What is the IUPAC name of [(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate?
The IUPAC name of [(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate (CID 10854198) is [(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate.
What is the SMILES notation for [(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate?
The canonical SMILES for [(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate is CCCCCCC[C@H](/C=C/C(OC)OC)OC(=O)c1ccccc1.
What is the InChIKey of [(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate?
The InChIKey is CSDUYLYNOPIGMO-WXWBBQJKSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-5-6-7-11-14-18(15-16-19(22-2)23-3)24-20(21)17-12-9-8-10-13-17/h8-10,12-13,15-16,18-19H,4-7,11,14H2,1-3H3/b16-15+/t18-/m1/s1.
What are the key properties of [(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate?
[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate has a molecular weight of 334.46 g/mol, XLogP of 4.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate is sourced from PubChem (CID 10854198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).