1,1,1-trimethoxydecan-2-yl acetate

C15H30O5 — CID 151973856

IUPAC1,1,1-trimethoxydecan-2-yl acetate
SMILESCCCCCCCCC(OC(C)=O)C(OC)(OC)OC
InChIInChI=1S/C15H30O5/c1-6-7-8-9-10-11-12-14(20-13(2)16)15(17-3,18-4)19-5/h14H,6-12H2,1-5H3
InChIKeyUBFYEVKIZKDRES-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.26
Rot. Bonds12

About 1,1,1-trimethoxydecan-2-yl acetate

1,1,1-trimethoxydecan-2-yl acetate (PubChem CID 151973856) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is 1,1,1-trimethoxydecan-2-yl acetate.

Molecular Properties

Compound Name1,1,1-trimethoxydecan-2-yl acetate
PubChem CID151973856
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name1,1,1-trimethoxydecan-2-yl acetate
SMILESCCCCCCCCC(OC(C)=O)C(OC)(OC)OC
InChIInChI=1S/C15H30O5/c1-6-7-8-9-10-11-12-14(20-13(2)16)15(17-3,18-4)19-5/h14H,6-12H2,1-5H3
InChIKeyUBFYEVKIZKDRES-UHFFFAOYSA-N
XLogP3.26
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-acetyloxytetradecyl acetate
CID 88785738
pentacosan-2-yl acetate
CID 173416941
1-hydroxytetradecyl acetate
CID 6365614
[(3S)-nonan-3-yl] acetate
CID 76967958
1-iododecyl acetate
CID 155063034
1-methoxypentyl acetate
CID 18000534
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
[(3S)-1-oxotetradecan-3-yl] acetate
CID 118532907
methyl 1,1,1-trichlorooctan-2-yl carbonate
CID 20558388
6-(trimethoxymethyl)tridecane
CID 151806345
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trimethoxydecan-2-yl acetate?
The IUPAC name of 1,1,1-trimethoxydecan-2-yl acetate (CID 151973856) is 1,1,1-trimethoxydecan-2-yl acetate.
What is the SMILES notation for 1,1,1-trimethoxydecan-2-yl acetate?
The canonical SMILES for 1,1,1-trimethoxydecan-2-yl acetate is CCCCCCCCC(OC(C)=O)C(OC)(OC)OC.
What is the InChIKey of 1,1,1-trimethoxydecan-2-yl acetate?
The InChIKey is UBFYEVKIZKDRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5/c1-6-7-8-9-10-11-12-14(20-13(2)16)15(17-3,18-4)19-5/h14H,6-12H2,1-5H3.
What are the key properties of 1,1,1-trimethoxydecan-2-yl acetate?
1,1,1-trimethoxydecan-2-yl acetate has a molecular weight of 290.40 g/mol, XLogP of 3.26, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trimethoxydecan-2-yl acetate is sourced from PubChem (CID 151973856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).