ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate

C14H22O3 — CID 15701309

IUPACethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate
SMILESC=CC(O)/C(=C/C1CCCCC1)C(=O)OCC
InChIInChI=1S/C14H22O3/c1-3-13(15)12(14(16)17-4-2)10-11-8-6-5-7-9-11/h3,10-11,13,15H,1,4-9H2,2H3/b12-10-
InChIKeyBBXMWHZPSJAHMB-BENRWUELSA-N
MW238.33 g/mol
LogP2.60
Rot. Bonds5

About ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate

ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate (PubChem CID 15701309) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate
PubChem CID15701309
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate
SMILESC=CC(O)/C(=C/C1CCCCC1)C(=O)OCC
InChIInChI=1S/C14H22O3/c1-3-13(15)12(14(16)17-4-2)10-11-8-6-5-7-9-11/h3,10-11,13,15H,1,4-9H2,2H3/b12-10-
InChIKeyBBXMWHZPSJAHMB-BENRWUELSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate?
The IUPAC name of ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate (CID 15701309) is ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate.
What is the SMILES notation for ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate?
The canonical SMILES for ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate is C=CC(O)/C(=C/C1CCCCC1)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate?
The InChIKey is BBXMWHZPSJAHMB-BENRWUELSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-13(15)12(14(16)17-4-2)10-11-8-6-5-7-9-11/h3,10-11,13,15H,1,4-9H2,2H3/b12-10-.
What are the key properties of ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate?
ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(cyclohexylmethylidene)-3-hydroxypent-4-enoate is sourced from PubChem (CID 15701309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).