[(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate

C21H29IO4 — CID 58304829

IUPAC[(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
SMILESCC(C)C/C=C\C(OC(=O)c1ccccc1)C1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C21H29IO4/c1-15(2)9-8-12-17(24-20(23)16-10-6-5-7-11-16)19-18(13-14-22)25-21(3,4)26-19/h5-8,10-12,15,17-19H,9,13-14H2,1-4H3/b12-8-/t17?,18-,19?/m0/s1
InChIKeyWNUVFDWSGQQUIC-CZUVLWSRSA-N
MW472.36 g/mol
LogP5.16
Rot. Bonds8

About [(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate

[(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate (PubChem CID 58304829) has the molecular formula C21H29IO4 and a molecular weight of 472.36 g/mol. Its IUPAC name is [(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
PubChem CID58304829
Molecular FormulaC21H29IO4
Molecular Weight472.36 g/mol
Exact Mass472.11
IUPAC Name[(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
SMILESCC(C)C/C=C\C(OC(=O)c1ccccc1)C1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C21H29IO4/c1-15(2)9-8-12-17(24-20(23)16-10-6-5-7-11-16)19-18(13-14-22)25-21(3,4)26-19/h5-8,10-12,15,17-19H,9,13-14H2,1-4H3/b12-8-/t17?,18-,19?/m0/s1
InChIKeyWNUVFDWSGQQUIC-CZUVLWSRSA-N
XLogP5.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-fluoro-1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
CID 58304717
[(E)-2-fluoro-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
CID 89416736
[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 59466685
[(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylhex-2-enyl] benzoate
CID 91461022
[(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyhex-2-enyl] benzoate
CID 91210329
[(Z)-1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate
CID 89025028
[1-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(1R,2R)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]prop-2-enyl] benzoate
CID 91583617
[1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate
CID 91502233
[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate;[(Z,4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 162131182
[(E)-2-fluoro-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate
CID 71273318
[(4R,5S)-5-hydroxy-1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(methoxymethoxy)hex-2-enyl] benzoate
CID 91513318
[(Z,2S,3R)-6-benzoyloxy-6-[(4S,5S)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyhex-4-en-2-yl] benzoate
CID 59466703

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
The IUPAC name of [(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate (CID 58304829) is [(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate.
What is the SMILES notation for [(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
The canonical SMILES for [(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate is CC(C)C/C=C\C(OC(=O)c1ccccc1)C1OC(C)(C)O[C@H]1CCI.
What is the InChIKey of [(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
The InChIKey is WNUVFDWSGQQUIC-CZUVLWSRSA-N. The full InChI is InChI=1S/C21H29IO4/c1-15(2)9-8-12-17(24-20(23)16-10-6-5-7-11-16)19-18(13-14-22)25-21(3,4)26-19/h5-8,10-12,15,17-19H,9,13-14H2,1-4H3/b12-8-/t17?,18-,19?/m0/s1.
What are the key properties of [(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate?
[(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate has a molecular weight of 472.36 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enyl] benzoate is sourced from PubChem (CID 58304829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).