1-(2-methylhexoxy)ethyl buta-2,3-dienoate

C13H22O3 — CID 91107431

IUPAC1-(2-methylhexoxy)ethyl buta-2,3-dienoate
SMILESC=C=CC(=O)OC(C)OCC(C)CCCC
InChIInChI=1S/C13H22O3/c1-5-7-9-11(3)10-15-12(4)16-13(14)8-6-2/h8,11-12H,2,5,7,9-10H2,1,3-4H3
InChIKeyBETAFVLMSUXAQH-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.06
Rot. Bonds8

About 1-(2-methylhexoxy)ethyl buta-2,3-dienoate

1-(2-methylhexoxy)ethyl buta-2,3-dienoate (PubChem CID 91107431) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-(2-methylhexoxy)ethyl buta-2,3-dienoate.

Molecular Properties

Compound Name1-(2-methylhexoxy)ethyl buta-2,3-dienoate
PubChem CID91107431
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-(2-methylhexoxy)ethyl buta-2,3-dienoate
SMILESC=C=CC(=O)OC(C)OCC(C)CCCC
InChIInChI=1S/C13H22O3/c1-5-7-9-11(3)10-15-12(4)16-13(14)8-6-2/h8,11-12H,2,5,7,9-10H2,1,3-4H3
InChIKeyBETAFVLMSUXAQH-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methoxyethyl buta-2,3-dienoate
CID 21057454
5-ethylnona-1,2-dien-4-one
CID 174600956
2-methylpropyl buta-2,3-dienoate
CID 86045289
2-(2-methylpentoxy)hexanoic acid
CID 103282733
[ethyl(propan-2-yl)silyl] buta-2,3-dienoate
CID 123649835
1-(3-chlorooctoxy)ethyl prop-2-enoate
CID 122446752
2-methylhexyl propanoate
CID 14933483
octa-1,2-dien-4-one
CID 11194330
1-hydroxyoctyl prop-2-enoate
CID 22340227
2-prop-1-en-2-yloxyhexa-4,5-dien-3-one
CID 90694750
bis(2-methylhexyl) (Z)-2,3-dimethylbut-2-enedioate
CID 175563322
1-(2-methylpentoxy)ethanol
CID 173285010

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylhexoxy)ethyl buta-2,3-dienoate?
The IUPAC name of 1-(2-methylhexoxy)ethyl buta-2,3-dienoate (CID 91107431) is 1-(2-methylhexoxy)ethyl buta-2,3-dienoate.
What is the SMILES notation for 1-(2-methylhexoxy)ethyl buta-2,3-dienoate?
The canonical SMILES for 1-(2-methylhexoxy)ethyl buta-2,3-dienoate is C=C=CC(=O)OC(C)OCC(C)CCCC.
What is the InChIKey of 1-(2-methylhexoxy)ethyl buta-2,3-dienoate?
The InChIKey is BETAFVLMSUXAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7-9-11(3)10-15-12(4)16-13(14)8-6-2/h8,11-12H,2,5,7,9-10H2,1,3-4H3.
What are the key properties of 1-(2-methylhexoxy)ethyl buta-2,3-dienoate?
1-(2-methylhexoxy)ethyl buta-2,3-dienoate has a molecular weight of 226.32 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylhexoxy)ethyl buta-2,3-dienoate is sourced from PubChem (CID 91107431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).