ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate

C39H50O4 — CID 161229339

IUPACethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate
SMILESC=CC(=O)Oc1ccc(C=CC2CCC(C=CC3CC(C=CC4CC(C)C5CC=CC45)C(CC)C3C(=O)OCC)C2)cc1
InChIInChI=1S/C39H50O4/c1-5-34-31(20-19-30-23-26(4)35-9-8-10-36(30)35)25-32(38(34)39(41)42-7-3)18-15-29-14-13-28(24-29)12-11-27-16-21-33(22-17-27)43-37(40)6-2/h6,8,10-12,15-22,26,28-32,34-36,38H,2,5,7,9,13-14,23-25H2,1,3-4H3
InChIKeyMSACBOPOHHXZGD-UHFFFAOYSA-N
MW582.83 g/mol
LogP9.01
Rot. Bonds11

About ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate

ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate (PubChem CID 161229339) has the molecular formula C39H50O4 and a molecular weight of 582.83 g/mol. Its IUPAC name is ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate
PubChem CID161229339
Molecular FormulaC39H50O4
Molecular Weight582.83 g/mol
Exact Mass582.37
IUPAC Nameethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate
SMILESC=CC(=O)Oc1ccc(C=CC2CCC(C=CC3CC(C=CC4CC(C)C5CC=CC45)C(CC)C3C(=O)OCC)C2)cc1
InChIInChI=1S/C39H50O4/c1-5-34-31(20-19-30-23-26(4)35-9-8-10-36(30)35)25-32(38(34)39(41)42-7-3)18-15-29-14-13-28(24-29)12-11-27-16-21-33(22-17-27)43-37(40)6-2/h6,8,10-12,15-22,26,28-32,34-36,38H,2,5,7,9,13-14,23-25H2,1,3-4H3
InChIKeyMSACBOPOHHXZGD-UHFFFAOYSA-N
XLogP9.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.83
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

[4-(4-cyanophenyl)phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)cyclohexyl] prop-2-enoate;[4-[2-(4-methylcyclohexyl)ethenyl]phenyl] prop-2-enoate;[4-(4-methylcyclohexyl)phenyl] prop-2-enoate
CID 158679200
2-(3-methyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethyl prop-2-enoate
CID 88999360
[4-(4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 58807715
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate
CID 77389674
ethyl 4-(2-cyclopropylethenyl)benzoate
CID 66845963
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
bis(2-methoxyethyl prop-2-enoate);tricyclo[5.2.1.02,6]dec-3-ene
CID 157126575
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678
[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308851
2-(10-tricyclo[5.2.1.02,6]dec-3-enyloxy)ethyl prop-2-enoate
CID 20607916
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
ethane;[4-(3-prop-2-enoyloxypropoxy)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 145308850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate (CID 161229339) is ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate is C=CC(=O)Oc1ccc(C=CC2CCC(C=CC3CC(C=CC4CC(C)C5CC=CC45)C(CC)C3C(=O)OCC)C2)cc1.
What is the InChIKey of ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate?
The InChIKey is MSACBOPOHHXZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O4/c1-5-34-31(20-19-30-23-26(4)35-9-8-10-36(30)35)25-32(38(34)39(41)42-7-3)18-15-29-14-13-28(24-29)12-11-27-16-21-33(22-17-27)43-37(40)6-2/h6,8,10-12,15-22,26,28-32,34-36,38H,2,5,7,9,13-14,23-25H2,1,3-4H3.
What are the key properties of ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate?
ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate has a molecular weight of 582.83 g/mol, XLogP of 9.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 161229339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).