prop-2-enyl 2-(3-ethylpentoxy)acetate

C12H22O3 — CID 141309593

IUPACprop-2-enyl 2-(3-ethylpentoxy)acetate
SMILESC=CCOC(=O)COCCC(CC)CC
InChIInChI=1S/C12H22O3/c1-4-8-15-12(13)10-14-9-7-11(5-2)6-3/h4,11H,1,5-10H2,2-3H3
InChIKeyBISSXSRLFVYPAO-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.56
Rot. Bonds9

About prop-2-enyl 2-(3-ethylpentoxy)acetate

prop-2-enyl 2-(3-ethylpentoxy)acetate (PubChem CID 141309593) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is prop-2-enyl 2-(3-ethylpentoxy)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(3-ethylpentoxy)acetate
PubChem CID141309593
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameprop-2-enyl 2-(3-ethylpentoxy)acetate
SMILESC=CCOC(=O)COCCC(CC)CC
InChIInChI=1S/C12H22O3/c1-4-8-15-12(13)10-14-9-7-11(5-2)6-3/h4,11H,1,5-10H2,2-3H3
InChIKeyBISSXSRLFVYPAO-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-(2-methylsulfonyloxyethoxy)acetate
CID 161457397
methyl non-2-ynoate;prop-2-enyl 2-(3-methylbutoxy)acetate
CID 175884109
azane;prop-2-enyl propanoate
CID 87729437
ethyl 2-(2-propan-2-yloxyethoxy)acetate
CID 43119673
prop-2-enyl 3-[2-(2-oxopropoxy)ethoxy]propanoate
CID 140916146
3-ethylhex-5-enyl 2-methylpropanoate
CID 130357281
chloromethane;prop-2-enyl propanoate
CID 174815872
propan-2-one;prop-2-enyl propanoate
CID 174904905
ethyl 2-hept-6-enoxyacetate
CID 131980625
prop-2-enyl 4-(bromomethyl)-2-butylhexanoate
CID 174837315
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate
CID 87396382

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(3-ethylpentoxy)acetate?
The IUPAC name of prop-2-enyl 2-(3-ethylpentoxy)acetate (CID 141309593) is prop-2-enyl 2-(3-ethylpentoxy)acetate.
What is the SMILES notation for prop-2-enyl 2-(3-ethylpentoxy)acetate?
The canonical SMILES for prop-2-enyl 2-(3-ethylpentoxy)acetate is C=CCOC(=O)COCCC(CC)CC.
What is the InChIKey of prop-2-enyl 2-(3-ethylpentoxy)acetate?
The InChIKey is BISSXSRLFVYPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-8-15-12(13)10-14-9-7-11(5-2)6-3/h4,11H,1,5-10H2,2-3H3.
What are the key properties of prop-2-enyl 2-(3-ethylpentoxy)acetate?
prop-2-enyl 2-(3-ethylpentoxy)acetate has a molecular weight of 214.30 g/mol, XLogP of 2.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(3-ethylpentoxy)acetate is sourced from PubChem (CID 141309593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).