ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde

C15H26O3 — CID 178087993

IUPACethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde
SMILESC/C=C(\CC)C(=O)OCC.CC1CCCC1C=O
InChIInChI=1S/C8H14O2.C7H12O/c1-4-7(5-2)8(9)10-6-3;1-6-3-2-4-7(6)5-8/h4H,5-6H2,1-3H3;5-7H,2-4H2,1H3/b7-4+;
InChIKeyOCMWMXLPNSILTF-KQGICBIGSA-N
MW254.37 g/mol
LogP3.53
Rot. Bonds4

About ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde

ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde (PubChem CID 178087993) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Nameethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde
PubChem CID178087993
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nameethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde
SMILESC/C=C(\CC)C(=O)OCC.CC1CCCC1C=O
InChIInChI=1S/C8H14O2.C7H12O/c1-4-7(5-2)8(9)10-6-3;1-6-3-2-4-7(6)5-8/h4H,5-6H2,1-3H3;5-7H,2-4H2,1H3/b7-4+;
InChIKeyOCMWMXLPNSILTF-KQGICBIGSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.53
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde?
The IUPAC name of ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde (CID 178087993) is ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde.
What is the SMILES notation for ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde?
The canonical SMILES for ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde is C/C=C(\CC)C(=O)OCC.CC1CCCC1C=O.
What is the InChIKey of ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde?
The InChIKey is OCMWMXLPNSILTF-KQGICBIGSA-N. The full InChI is InChI=1S/C8H14O2.C7H12O/c1-4-7(5-2)8(9)10-6-3;1-6-3-2-4-7(6)5-8/h4H,5-6H2,1-3H3;5-7H,2-4H2,1H3/b7-4+;.
What are the key properties of ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde?
ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde has a molecular weight of 254.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-ethylbut-2-enoate;2-methylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 178087993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).