formyl 2-ethyl-3-methylhexa-2,4-dienoate

C10H14O3 — CID 123659595

IUPACformyl 2-ethyl-3-methylhexa-2,4-dienoate
SMILESCC=CC(C)=C(CC)C(=O)OC=O
InChIInChI=1S/C10H14O3/c1-4-6-8(3)9(5-2)10(12)13-7-11/h4,6-7H,5H2,1-3H3
InChIKeyXUBQWVYHPCWJBZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.99
Rot. Bonds4

About formyl 2-ethyl-3-methylhexa-2,4-dienoate

formyl 2-ethyl-3-methylhexa-2,4-dienoate (PubChem CID 123659595) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is formyl 2-ethyl-3-methylhexa-2,4-dienoate.

Molecular Properties

Compound Nameformyl 2-ethyl-3-methylhexa-2,4-dienoate
PubChem CID123659595
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameformyl 2-ethyl-3-methylhexa-2,4-dienoate
SMILESCC=CC(C)=C(CC)C(=O)OC=O
InChIInChI=1S/C10H14O3/c1-4-6-8(3)9(5-2)10(12)13-7-11/h4,6-7H,5H2,1-3H3
InChIKeyXUBQWVYHPCWJBZ-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

formyl 2-oxopropanoate
CID 57478633
dimethyl (Z)-2-ethyl-3-[(Z)-prop-1-enyl]but-2-enedioate
CID 88960808
methyl 2,3-dimethylhexa-2,4-dienoate
CID 72585476
butan-2-one;bis((E)-pent-3-en-2-one);propan-2-one
CID 157357087
(2Z,4Z,6Z)-4-methyl-5-propylocta-2,4,6-triene
CID 144517044
(2Z,4Z,6E)-4,5-dimethylocta-2,4,6-triene;ethane
CID 143078832
formyl acetate;trihydrate
CID 174475141
azane;formyl acetate
CID 87373456
(2Z,4E,6Z)-4-ethoxy-5-methylocta-2,4,6-triene
CID 143146513
but-2-enoyl pentanoate
CID 57274282
pent-3-en-2-one
CID 12248
ethane;(3Z,5Z)-3-ethyl-4-methylhepta-1,3,5-triene
CID 142883433

Frequently Asked Questions

What is the IUPAC name of formyl 2-ethyl-3-methylhexa-2,4-dienoate?
The IUPAC name of formyl 2-ethyl-3-methylhexa-2,4-dienoate (CID 123659595) is formyl 2-ethyl-3-methylhexa-2,4-dienoate.
What is the SMILES notation for formyl 2-ethyl-3-methylhexa-2,4-dienoate?
The canonical SMILES for formyl 2-ethyl-3-methylhexa-2,4-dienoate is CC=CC(C)=C(CC)C(=O)OC=O.
What is the InChIKey of formyl 2-ethyl-3-methylhexa-2,4-dienoate?
The InChIKey is XUBQWVYHPCWJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-4-6-8(3)9(5-2)10(12)13-7-11/h4,6-7H,5H2,1-3H3.
What are the key properties of formyl 2-ethyl-3-methylhexa-2,4-dienoate?
formyl 2-ethyl-3-methylhexa-2,4-dienoate has a molecular weight of 182.22 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2-ethyl-3-methylhexa-2,4-dienoate is sourced from PubChem (CID 123659595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).