ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde

C23H36O3 — CID 167605305

IUPACethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde
SMILESCCCC12CC(/C=C(\C)C(=O)OCC)(C1)C2.CCCC12CC(C=O)(C1)C2
InChIInChI=1S/C14H22O2.C9H14O/c1-4-6-13-8-14(9-13,10-13)7-11(3)12(15)16-5-2;1-2-3-8-4-9(5-8,6-8)7-10/h7H,4-6,8-10H2,1-3H3;7H,2-6H2,1H3/b11-7+;
InChIKeyKHLNIPQAZNFPKR-RVDQCCQOSA-N
MW360.54 g/mol
LogP5.62
Rot. Bonds8

About ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde

ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde (PubChem CID 167605305) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde
PubChem CID167605305
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Nameethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde
SMILESCCCC12CC(/C=C(\C)C(=O)OCC)(C1)C2.CCCC12CC(C=O)(C1)C2
InChIInChI=1S/C14H22O2.C9H14O/c1-4-6-13-8-14(9-13,10-13)7-11(3)12(15)16-5-2;1-2-3-8-4-9(5-8,6-8)7-10/h7H,4-6,8-10H2,1-3H3;7H,2-6H2,1H3/b11-7+;
InChIKeyKHLNIPQAZNFPKR-RVDQCCQOSA-N
XLogP5.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-propylbicyclo[1.1.1]pentane-1-carbaldehyde
CID 167557016
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CID 76623261
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl (E)-2-methylpent-2-enoate
CID 6436311
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl 2-methyl-3-silylprop-2-enoate
CID 173118701
ethyl 2,4,4-trimethylhept-2-enoate
CID 163813767
ethyl 3-(2-adamantyl)-2-methylprop-2-enoate
CID 66689875
ethyl 3-(dimethylamino)-2-methylprop-2-enoate
CID 54270575
ethyl (E)-4-bromo-2-methylbut-2-enoate;methane
CID 158230787
ethyl (E,4S)-2,4-dimethyl-5-oxopent-2-enoate
CID 53392007
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde?
The IUPAC name of ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde (CID 167605305) is ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde.
What is the SMILES notation for ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde?
The canonical SMILES for ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde is CCCC12CC(/C=C(\C)C(=O)OCC)(C1)C2.CCCC12CC(C=O)(C1)C2.
What is the InChIKey of ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde?
The InChIKey is KHLNIPQAZNFPKR-RVDQCCQOSA-N. The full InChI is InChI=1S/C14H22O2.C9H14O/c1-4-6-13-8-14(9-13,10-13)7-11(3)12(15)16-5-2;1-2-3-8-4-9(5-8,6-8)7-10/h7H,4-6,8-10H2,1-3H3;7H,2-6H2,1H3/b11-7+;.
What are the key properties of ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde?
ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde has a molecular weight of 360.54 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(3-propyl-1-bicyclo[1.1.1]pentanyl)prop-2-enoate;3-propylbicyclo[1.1.1]pentane-1-carbaldehyde is sourced from PubChem (CID 167605305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).