(1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate

C14H24O4 — CID 11402618

IUPAC(1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate
SMILESCCCCCC(C#CC(C)(C)CO)OC(=O)OC
InChIInChI=1S/C14H24O4/c1-5-6-7-8-12(18-13(16)17-4)9-10-14(2,3)11-15/h12,15H,5-8,11H2,1-4H3
InChIKeyOOKNZJVFZSZYSY-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.74
Rot. Bonds6

About (1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate

(1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate (PubChem CID 11402618) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate.

Molecular Properties

Compound Name(1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate
PubChem CID11402618
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate
SMILESCCCCCC(C#CC(C)(C)CO)OC(=O)OC
InChIInChI=1S/C14H24O4/c1-5-6-7-8-12(18-13(16)17-4)9-10-14(2,3)11-15/h12,15H,5-8,11H2,1-4H3
InChIKeyOOKNZJVFZSZYSY-UHFFFAOYSA-N
XLogP2.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyanoheptyl methyl carbonate
CID 10420302
1-chlorooctyl methyl carbonate
CID 88749433
methyl 1,1,1-trichlorooctan-2-yl carbonate
CID 20558388
tert-butyl non-1-yn-3-yl carbonate
CID 101420781
methyl 2-undecyltridecanoate
CID 176610383
ethyl oct-1-yn-3-yl carbonate
CID 15190953
[(1S)-1-cyanohexyl] ethyl carbonate
CID 11492118
[(1R)-1-cyanohexyl] ethyl carbonate
CID 101208151
tert-butyl [(4R,5S)-4-methyltridec-2-yn-5-yl] carbonate
CID 10543010
bis(1-iodoheptadecyl) carbonate
CID 165175402
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate?
The IUPAC name of (1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate (CID 11402618) is (1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate.
What is the SMILES notation for (1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate?
The canonical SMILES for (1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate is CCCCCC(C#CC(C)(C)CO)OC(=O)OC.
What is the InChIKey of (1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate?
The InChIKey is OOKNZJVFZSZYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-6-7-8-12(18-13(16)17-4)9-10-14(2,3)11-15/h12,15H,5-8,11H2,1-4H3.
What are the key properties of (1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate?
(1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate has a molecular weight of 256.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2-dimethyldec-3-yn-5-yl) methyl carbonate is sourced from PubChem (CID 11402618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).