carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate

C14H27Cl3O4 — CID 158535901

IUPACcarbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate
SMILESCC(C)(C)CCO.CC(C)(C)CCOC(=O)Cl.O=C(Cl)Cl
InChIInChI=1S/C7H13ClO2.C6H14O.CCl2O/c1-7(2,3)4-5-10-6(8)9;1-6(2,3)4-5-7;2-1(3)4/h4-5H2,1-3H3;7H,4-5H2,1-3H3;
InChIKeyHNYCFJKYNVHKMU-UHFFFAOYSA-N
MW365.73 g/mol
LogP5.80
Rot. Bonds3

About carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate

carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate (PubChem CID 158535901) has the molecular formula C14H27Cl3O4 and a molecular weight of 365.73 g/mol. Its IUPAC name is carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate.

Molecular Properties

Compound Namecarbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate
PubChem CID158535901
Molecular FormulaC14H27Cl3O4
Molecular Weight365.73 g/mol
Exact Mass364.10
IUPAC Namecarbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate
SMILESCC(C)(C)CCO.CC(C)(C)CCOC(=O)Cl.O=C(Cl)Cl
InChIInChI=1S/C7H13ClO2.C6H14O.CCl2O/c1-7(2,3)4-5-10-6(8)9;1-6(2,3)4-5-7;2-1(3)4/h4-5H2,1-3H3;7H,4-5H2,1-3H3;
InChIKeyHNYCFJKYNVHKMU-UHFFFAOYSA-N
XLogP5.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.73
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbamic acid;3,3-dimethylbutan-1-ol
CID 71436896
2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate
CID 165030486
3,3-dimethylbutan-1-ol;ethane
CID 155708762
3,3-dimethylbutyl 2-amino-2-methylpropanoate
CID 66227109
2-fluoroethyl carbonochloridate
CID 10017
3,3-dimethylbutyl 5-chloropyrazine-2-carboxylate
CID 107382642
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate
CID 66226213
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
2-(3,3-dimethylbutoxy)-2-oxoethanesulfinate
CID 90949582
4-O-(3,3-dimethylbutyl) 1-O-methyl butanedioate
CID 59121663
[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate
CID 164962418

Frequently Asked Questions

What is the IUPAC name of carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate?
The IUPAC name of carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate (CID 158535901) is carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate.
What is the SMILES notation for carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate?
The canonical SMILES for carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate is CC(C)(C)CCO.CC(C)(C)CCOC(=O)Cl.O=C(Cl)Cl.
What is the InChIKey of carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate?
The InChIKey is HNYCFJKYNVHKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2.C6H14O.CCl2O/c1-7(2,3)4-5-10-6(8)9;1-6(2,3)4-5-7;2-1(3)4/h4-5H2,1-3H3;7H,4-5H2,1-3H3;.
What are the key properties of carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate?
carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate has a molecular weight of 365.73 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate is sourced from PubChem (CID 158535901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).