ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate

C9H12O3 — CID 129098312

IUPACethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate
SMILESC=CC/C(C(=O)OC=C)=C(\C)O
InChIInChI=1S/C9H12O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4-5,10H,1-2,6H2,3H3/b8-7-
InChIKeyWCMSBIVCQZPPSO-FPLPWBNLSA-N
MW168.19 g/mol
LogP2.08
Rot. Bonds4

About ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate

ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate (PubChem CID 129098312) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate.

Molecular Properties

Compound Nameethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate
PubChem CID129098312
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate
SMILESC=CC/C(C(=O)OC=C)=C(\C)O
InChIInChI=1S/C9H12O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4-5,10H,1-2,6H2,3H3/b8-7-
InChIKeyWCMSBIVCQZPPSO-FPLPWBNLSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate?
The IUPAC name of ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate (CID 129098312) is ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate.
What is the SMILES notation for ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate?
The canonical SMILES for ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate is C=CC/C(C(=O)OC=C)=C(\C)O.
What is the InChIKey of ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate?
The InChIKey is WCMSBIVCQZPPSO-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H12O3/c1-4-6-8(7(3)10)9(11)12-5-2/h4-5,10H,1-2,6H2,3H3/b8-7-.
What are the key properties of ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate?
ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate has a molecular weight of 168.19 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (2Z)-2-(1-hydroxyethylidene)pent-4-enoate is sourced from PubChem (CID 129098312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).