(2-ethyl-1-methoxyhexyl) prop-2-enoate

C12H22O3 — CID 88595504

IUPAC(2-ethyl-1-methoxyhexyl) prop-2-enoate
SMILESC=CC(=O)OC(OC)C(CC)CCCC
InChIInChI=1S/C12H22O3/c1-5-8-9-10(6-2)12(14-4)15-11(13)7-3/h7,10,12H,3,5-6,8-9H2,1-2,4H3
InChIKeyLOTOREKDPMNMFD-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.90
Rot. Bonds8

About (2-ethyl-1-methoxyhexyl) prop-2-enoate

(2-ethyl-1-methoxyhexyl) prop-2-enoate (PubChem CID 88595504) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (2-ethyl-1-methoxyhexyl) prop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-1-methoxyhexyl) prop-2-enoate
PubChem CID88595504
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(2-ethyl-1-methoxyhexyl) prop-2-enoate
SMILESC=CC(=O)OC(OC)C(CC)CCCC
InChIInChI=1S/C12H22O3/c1-5-8-9-10(6-2)12(14-4)15-11(13)7-3/h7,10,12H,3,5-6,8-9H2,1-2,4H3
InChIKeyLOTOREKDPMNMFD-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1-methoxyhexyl) prop-2-enoate?
The IUPAC name of (2-ethyl-1-methoxyhexyl) prop-2-enoate (CID 88595504) is (2-ethyl-1-methoxyhexyl) prop-2-enoate.
What is the SMILES notation for (2-ethyl-1-methoxyhexyl) prop-2-enoate?
The canonical SMILES for (2-ethyl-1-methoxyhexyl) prop-2-enoate is C=CC(=O)OC(OC)C(CC)CCCC.
What is the InChIKey of (2-ethyl-1-methoxyhexyl) prop-2-enoate?
The InChIKey is LOTOREKDPMNMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-8-9-10(6-2)12(14-4)15-11(13)7-3/h7,10,12H,3,5-6,8-9H2,1-2,4H3.
What are the key properties of (2-ethyl-1-methoxyhexyl) prop-2-enoate?
(2-ethyl-1-methoxyhexyl) prop-2-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1-methoxyhexyl) prop-2-enoate is sourced from PubChem (CID 88595504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).