(4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate

C17H27ClO7 — CID 161130636

IUPAC(4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate
SMILESCC(=O)OC1CCC(O)CC1.CC(=O)OC1CCC(OC(=O)Cl)CC1
InChIInChI=1S/C9H13ClO4.C8H14O3/c1-6(11)13-7-2-4-8(5-3-7)14-9(10)12;1-6(9)11-8-4-2-7(10)3-5-8/h7-8H,2-5H2,1H3;7-8,10H,2-5H2,1H3
InChIKeyUMDCRSQDZFXFGO-UHFFFAOYSA-N
MW378.85 g/mol
LogP3.09
Rot. Bonds3

About (4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate

(4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate (PubChem CID 161130636) has the molecular formula C17H27ClO7 and a molecular weight of 378.85 g/mol. Its IUPAC name is (4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate.

Molecular Properties

Compound Name(4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate
PubChem CID161130636
Molecular FormulaC17H27ClO7
Molecular Weight378.85 g/mol
Exact Mass378.14
IUPAC Name(4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate
SMILESCC(=O)OC1CCC(O)CC1.CC(=O)OC1CCC(OC(=O)Cl)CC1
InChIInChI=1S/C9H13ClO4.C8H14O3/c1-6(11)13-7-2-4-8(5-3-7)14-9(10)12;1-6(9)11-8-4-2-7(10)3-5-8/h7-8H,2-5H2,1H3;7-8,10H,2-5H2,1H3
InChIKeyUMDCRSQDZFXFGO-UHFFFAOYSA-N
XLogP3.09
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.85
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(4-carbonochloridoyloxycyclohexyl) carbonochloridate
CID 19931074
[(2R,6R)-6-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 6427576
(6-acetyloxycyclodecyl) acetate
CID 539578
cyclooctyl carbonochloridate;ethane
CID 144532416
cycloheptadecyl acetate
CID 57215828
4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid
CID 146645408
cyclohexyl carbonochloridate;methane
CID 157322505
azane;cyclohexyl acetate
CID 174554221
cyclohexyl acetate;dihydrochloride
CID 140971070
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
[(1S,3R)-3-(2-chloro-2-oxoethyl)cyclopentyl] acetate
CID 127260731
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047

Frequently Asked Questions

What is the IUPAC name of (4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate?
The IUPAC name of (4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate (CID 161130636) is (4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate.
What is the SMILES notation for (4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate?
The canonical SMILES for (4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate is CC(=O)OC1CCC(O)CC1.CC(=O)OC1CCC(OC(=O)Cl)CC1.
What is the InChIKey of (4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate?
The InChIKey is UMDCRSQDZFXFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO4.C8H14O3/c1-6(11)13-7-2-4-8(5-3-7)14-9(10)12;1-6(9)11-8-4-2-7(10)3-5-8/h7-8H,2-5H2,1H3;7-8,10H,2-5H2,1H3.
What are the key properties of (4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate?
(4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate has a molecular weight of 378.85 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate is sourced from PubChem (CID 161130636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).