cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate

C52H59IO6 — CID 159341084

IUPACcyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate
SMILESC1=CCCC1.CCOC(=O)c1cccc(C2=CCCC2)c1.CCOC(=O)c1cccc(I)c1.O=Cc1cccc(C2=CCCC2)c1.OCc1cccc(C2=CCCC2)c1
InChIInChI=1S/C14H16O2.C12H14O.C12H12O.C9H9IO2.C5H8/c1-2-16-14(15)13-9-5-8-12(10-13)11-6-3-4-7-11;2*13-9-10-4-3-7-12(8-10)11-5-1-2-6-11;1-2-12-9(11)7-4-3-5-8(10)6-7;1-2-4-5-3-1/h5-6,8-10H,2-4,7H2,1H3;3-5,7-8,13H,1-2,6,9H2;3-5,7-9H,1-2,6H2;3-6H,2H2,1H3;1-2H,3-5H2
InChIKeyLGDMHTUSAGAHKP-UHFFFAOYSA-N
MW906.94 g/mol
LogP13.44
Rot. Bonds9

About cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate

cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate (PubChem CID 159341084) has the molecular formula C52H59IO6 and a molecular weight of 906.94 g/mol. Its IUPAC name is cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate.

Molecular Properties

Compound Namecyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate
PubChem CID159341084
Molecular FormulaC52H59IO6
Molecular Weight906.94 g/mol
Exact Mass906.34
IUPAC Namecyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate
SMILESC1=CCCC1.CCOC(=O)c1cccc(C2=CCCC2)c1.CCOC(=O)c1cccc(I)c1.O=Cc1cccc(C2=CCCC2)c1.OCc1cccc(C2=CCCC2)c1
InChIInChI=1S/C14H16O2.C12H14O.C12H12O.C9H9IO2.C5H8/c1-2-16-14(15)13-9-5-8-12(10-13)11-6-3-4-7-11;2*13-9-10-4-3-7-12(8-10)11-5-1-2-6-11;1-2-12-9(11)7-4-3-5-8(10)6-7;1-2-4-5-3-1/h5-6,8-10H,2-4,7H2,1H3;3-5,7-8,13H,1-2,6,9H2;3-5,7-9H,1-2,6H2;3-6H,2H2,1H3;1-2H,3-5H2
InChIKeyLGDMHTUSAGAHKP-UHFFFAOYSA-N
XLogP13.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.94
LogP ≤ 513.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(3-formylphenyl)benzoate
CID 177345183
CID 157128376
CID 157128376
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate
CID 58610580
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzaldehyde;[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanol
CID 158020415
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 3-(3-formylphenoxy)-4-methoxybenzoate
CID 132822056
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate
CID 2394042
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998

Frequently Asked Questions

What is the IUPAC name of cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate?
The IUPAC name of cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate (CID 159341084) is cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate.
What is the SMILES notation for cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate?
The canonical SMILES for cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate is C1=CCCC1.CCOC(=O)c1cccc(C2=CCCC2)c1.CCOC(=O)c1cccc(I)c1.O=Cc1cccc(C2=CCCC2)c1.OCc1cccc(C2=CCCC2)c1.
What is the InChIKey of cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate?
The InChIKey is LGDMHTUSAGAHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2.C12H14O.C12H12O.C9H9IO2.C5H8/c1-2-16-14(15)13-9-5-8-12(10-13)11-6-3-4-7-11;2*13-9-10-4-3-7-12(8-10)11-5-1-2-6-11;1-2-12-9(11)7-4-3-5-8(10)6-7;1-2-4-5-3-1/h5-6,8-10H,2-4,7H2,1H3;3-5,7-8,13H,1-2,6,9H2;3-5,7-9H,1-2,6H2;3-6H,2H2,1H3;1-2H,3-5H2.
What are the key properties of cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate?
cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate has a molecular weight of 906.94 g/mol, XLogP of 13.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentene;3-(cyclopenten-1-yl)benzaldehyde;[3-(cyclopenten-1-yl)phenyl]methanol;ethyl 3-(cyclopenten-1-yl)benzoate;ethyl 3-iodobenzoate is sourced from PubChem (CID 159341084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).