ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate

C12H18O3 — CID 134975079

IUPACethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate
SMILESC=C(C)C/C(C(=O)OCC)=C1/CCCO1
InChIInChI=1S/C12H18O3/c1-4-14-12(13)10(8-9(2)3)11-6-5-7-15-11/h2,4-8H2,1,3H3/b11-10+
InChIKeySROGDHMRLHCWBE-ZHACJKMWSA-N
MW210.27 g/mol
LogP2.58
Rot. Bonds4

About ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate

ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate (PubChem CID 134975079) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate
PubChem CID134975079
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate
SMILESC=C(C)C/C(C(=O)OCC)=C1/CCCO1
InChIInChI=1S/C12H18O3/c1-4-14-12(13)10(8-9(2)3)11-6-5-7-15-11/h2,4-8H2,1,3H3/b11-10+
InChIKeySROGDHMRLHCWBE-ZHACJKMWSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 5365850
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(5Z,9Z)-5,9-dimethyl-1-oxacycloundeca-5,9-dien-2-one
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3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one
CID 57407877
3-(4,8-dimethyl-6-oxonona-3,7-dienyl)-2H-furan-5-one
CID 73049909
3-(4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl)-2H-furan-5-one
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CID 101032442

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate?
The IUPAC name of ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate (CID 134975079) is ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate.
What is the SMILES notation for ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate?
The canonical SMILES for ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate is C=C(C)C/C(C(=O)OCC)=C1/CCCO1.
What is the InChIKey of ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate?
The InChIKey is SROGDHMRLHCWBE-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-14-12(13)10(8-9(2)3)11-6-5-7-15-11/h2,4-8H2,1,3H3/b11-10+.
What are the key properties of ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate?
ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-4-methyl-2-(oxolan-2-ylidene)pent-4-enoate is sourced from PubChem (CID 134975079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).