1-methoxyheptyl 2-methylprop-2-enoate

C12H22O3 — CID 140764292

IUPAC1-methoxyheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCC)OC
InChIInChI=1S/C12H22O3/c1-5-6-7-8-9-11(14-4)15-12(13)10(2)3/h11H,2,5-9H2,1,3-4H3
InChIKeyMBEPXIYXICLRSC-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.05
Rot. Bonds8

About 1-methoxyheptyl 2-methylprop-2-enoate

1-methoxyheptyl 2-methylprop-2-enoate (PubChem CID 140764292) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-methoxyheptyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-methoxyheptyl 2-methylprop-2-enoate
PubChem CID140764292
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-methoxyheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCCCC)OC
InChIInChI=1S/C12H22O3/c1-5-6-7-8-9-11(14-4)15-12(13)10(2)3/h11H,2,5-9H2,1,3-4H3
InChIKeyMBEPXIYXICLRSC-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxypentyl 2-methylprop-2-enoate
CID 140764289
1-(2-methylprop-2-enoyloxy)decyl 2-methylpropanoate
CID 164750020
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
1-hydroxydocosyl 2-methylprop-2-enoate
CID 140734527
1-ethoxypentyl 2-methylprop-2-enoate
CID 118268254
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
[10-methyl-1-(2-methylprop-2-enoyloxy)undecyl] 2-methylprop-2-enoate
CID 140695819
[4-[6-(butylamino)hexylamino]-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139786044

Frequently Asked Questions

What is the IUPAC name of 1-methoxyheptyl 2-methylprop-2-enoate?
The IUPAC name of 1-methoxyheptyl 2-methylprop-2-enoate (CID 140764292) is 1-methoxyheptyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-methoxyheptyl 2-methylprop-2-enoate?
The canonical SMILES for 1-methoxyheptyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCCCC)OC.
What is the InChIKey of 1-methoxyheptyl 2-methylprop-2-enoate?
The InChIKey is MBEPXIYXICLRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-6-7-8-9-11(14-4)15-12(13)10(2)3/h11H,2,5-9H2,1,3-4H3.
What are the key properties of 1-methoxyheptyl 2-methylprop-2-enoate?
1-methoxyheptyl 2-methylprop-2-enoate has a molecular weight of 214.30 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyheptyl 2-methylprop-2-enoate is sourced from PubChem (CID 140764292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).