2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal

C13H18O3 — CID 123699502

IUPAC2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal
SMILESC=CCOC(C)=C(OCC=C)C(C=O)=CC
InChIInChI=1S/C13H18O3/c1-5-8-15-11(4)13(16-9-6-2)12(7-3)10-14/h5-7,10H,1-2,8-9H2,3-4H3
InChIKeyAKZIQSBXBGTHES-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.77
Rot. Bonds8

About 2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal

2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal (PubChem CID 123699502) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal.

Molecular Properties

Compound Name2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal
PubChem CID123699502
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal
SMILESC=CCOC(C)=C(OCC=C)C(C=O)=CC
InChIInChI=1S/C13H18O3/c1-5-8-15-11(4)13(16-9-6-2)12(7-3)10-14/h5-7,10H,1-2,8-9H2,3-4H3
InChIKeyAKZIQSBXBGTHES-UHFFFAOYSA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-prop-2-enoxybut-2-enal
CID 87497193
(E)-2-prop-2-enoxybut-2-ene
CID 102099599
CID 102351890
CID 102351890
4-prop-2-enoxypent-3-en-2-one
CID 71367685
bis(prop-2-enyl) carbonate;ethene
CID 87465968
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
3-prop-2-enoxybut-3-en-2-one
CID 71774350
2-ethylidene-3-methylpent-3-enal
CID 23381845
butan-2-one;prop-2-enyl acetate
CID 118347758
propan-2-one;prop-2-enyl propanoate
CID 174904905
(Z)-2-prop-2-enoxybut-2-enoic acid
CID 25228924

Frequently Asked Questions

What is the IUPAC name of 2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal?
The IUPAC name of 2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal (CID 123699502) is 2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal.
What is the SMILES notation for 2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal?
The canonical SMILES for 2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal is C=CCOC(C)=C(OCC=C)C(C=O)=CC.
What is the InChIKey of 2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal?
The InChIKey is AKZIQSBXBGTHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-8-15-11(4)13(16-9-6-2)12(7-3)10-14/h5-7,10H,1-2,8-9H2,3-4H3.
What are the key properties of 2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal?
2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal has a molecular weight of 222.28 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-3,4-bis(prop-2-enoxy)pent-3-enal is sourced from PubChem (CID 123699502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).