1-acetyloxyoctan-4-yl 2-methylprop-2-enoate

C14H24O4 — CID 87065567

IUPAC1-acetyloxyoctan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC)CCCOC(C)=O
InChIInChI=1S/C14H24O4/c1-5-6-8-13(18-14(16)11(2)3)9-7-10-17-12(4)15/h13H,2,5-10H2,1,3-4H3
InChIKeyNQUYZMCZRDOPGY-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.01
Rot. Bonds9

About 1-acetyloxyoctan-4-yl 2-methylprop-2-enoate

1-acetyloxyoctan-4-yl 2-methylprop-2-enoate (PubChem CID 87065567) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 1-acetyloxyoctan-4-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-acetyloxyoctan-4-yl 2-methylprop-2-enoate
PubChem CID87065567
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name1-acetyloxyoctan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCCC)CCCOC(C)=O
InChIInChI=1S/C14H24O4/c1-5-6-8-13(18-14(16)11(2)3)9-7-10-17-12(4)15/h13H,2,5-10H2,1,3-4H3
InChIKeyNQUYZMCZRDOPGY-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
[(4R)-4-acetyloxydecyl] acetate
CID 87160095
decan-4-yl 2-methylprop-2-enoate
CID 22149421
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
8-ethyldodecan-6-yl 2-methylprop-2-enoate
CID 18995565
1-prop-2-enoyloxyhexan-3-yl 2-methylprop-2-enoate
CID 57217151

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyoctan-4-yl 2-methylprop-2-enoate?
The IUPAC name of 1-acetyloxyoctan-4-yl 2-methylprop-2-enoate (CID 87065567) is 1-acetyloxyoctan-4-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-acetyloxyoctan-4-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-acetyloxyoctan-4-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCCC)CCCOC(C)=O.
What is the InChIKey of 1-acetyloxyoctan-4-yl 2-methylprop-2-enoate?
The InChIKey is NQUYZMCZRDOPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-6-8-13(18-14(16)11(2)3)9-7-10-17-12(4)15/h13H,2,5-10H2,1,3-4H3.
What are the key properties of 1-acetyloxyoctan-4-yl 2-methylprop-2-enoate?
1-acetyloxyoctan-4-yl 2-methylprop-2-enoate has a molecular weight of 256.34 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyoctan-4-yl 2-methylprop-2-enoate is sourced from PubChem (CID 87065567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).