heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate

C14H25ClO3 — CID 91723636

IUPACheptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCCC(CCC)OC(=O)C(CC)(CC)C(=O)Cl
InChIInChI=1S/C14H25ClO3/c1-5-9-11(10-6-2)18-13(17)14(7-3,8-4)12(15)16/h11H,5-10H2,1-4H3
InChIKeyKCGIYFVESAUEMY-UHFFFAOYSA-N
MW276.80 g/mol
LogP4.07
Rot. Bonds9

About heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate

heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate (PubChem CID 91723636) has the molecular formula C14H25ClO3 and a molecular weight of 276.80 g/mol. Its IUPAC name is heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate.

Molecular Properties

Compound Nameheptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate
PubChem CID91723636
Molecular FormulaC14H25ClO3
Molecular Weight276.80 g/mol
Exact Mass276.15
IUPAC Nameheptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate
SMILESCCCC(CCC)OC(=O)C(CC)(CC)C(=O)Cl
InChIInChI=1S/C14H25ClO3/c1-5-9-11(10-6-2)18-13(17)14(7-3,8-4)12(15)16/h11H,5-10H2,1-4H3
InChIKeyKCGIYFVESAUEMY-UHFFFAOYSA-N
XLogP4.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.80
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;heptan-4-yl 2,2-dimethylbutanoate
CID 90733921
(313C)heptan-4-yl acetate
CID 117065532
2-ethyl-2-(3-methylbutyl)propanedioyl dichloride
CID 22147568
bis(1-chlorohexan-3-yl) carbonate
CID 88995884
dioctan-2-yl 2,2-diethylpropanedioate
CID 91709739
dioctan-4-yl (E)-but-2-enedioate
CID 91734309
hexan-3-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 143968538
hexadecan-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 543578
ethane;ethyl heptan-4-yl carbonate
CID 143752690
3-methoxyhexanoyl chloride
CID 123861555
(2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91727704
1-O-octan-4-yl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699187

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate?
The IUPAC name of heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate (CID 91723636) is heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate.
What is the SMILES notation for heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate?
The canonical SMILES for heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate is CCCC(CCC)OC(=O)C(CC)(CC)C(=O)Cl.
What is the InChIKey of heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate?
The InChIKey is KCGIYFVESAUEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClO3/c1-5-9-11(10-6-2)18-13(17)14(7-3,8-4)12(15)16/h11H,5-10H2,1-4H3.
What are the key properties of heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate?
heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate has a molecular weight of 276.80 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl 2-carbonochloridoyl-2-ethylbutanoate is sourced from PubChem (CID 91723636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).