5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate

C17H27ClO4 — CID 91706410

IUPAC5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC1CCCCC1Cl
InChIInChI=1S/C17H27ClO4/c1-13(2)10-11-21-16(19)8-5-9-17(20)22-12-14-6-3-4-7-15(14)18/h10,14-15H,3-9,11-12H2,1-2H3
InChIKeyUYHGTFWESCNMHI-UHFFFAOYSA-N
MW330.85 g/mol
LogP4.01
Rot. Bonds8

About 5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate

5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate (PubChem CID 91706410) has the molecular formula C17H27ClO4 and a molecular weight of 330.85 g/mol. Its IUPAC name is 5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate.

Molecular Properties

Compound Name5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate
PubChem CID91706410
Molecular FormulaC17H27ClO4
Molecular Weight330.85 g/mol
Exact Mass330.16
IUPAC Name5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate
SMILESCC(C)=CCOC(=O)CCCC(=O)OCC1CCCCC1Cl
InChIInChI=1S/C17H27ClO4/c1-13(2)10-11-21-16(19)8-5-9-17(20)22-12-14-6-3-4-7-15(14)18/h10,14-15H,3-9,11-12H2,1-2H3
InChIKeyUYHGTFWESCNMHI-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.85
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
The IUPAC name of 5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate (CID 91706410) is 5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate.
What is the SMILES notation for 5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
The canonical SMILES for 5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate is CC(C)=CCOC(=O)CCCC(=O)OCC1CCCCC1Cl.
What is the InChIKey of 5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
The InChIKey is UYHGTFWESCNMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClO4/c1-13(2)10-11-21-16(19)8-5-9-17(20)22-12-14-6-3-4-7-15(14)18/h10,14-15H,3-9,11-12H2,1-2H3.
What are the key properties of 5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate?
5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate has a molecular weight of 330.85 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2-chlorocyclohexyl)methyl] 1-O-(3-methylbut-2-enyl) pentanedioate is sourced from PubChem (CID 91706410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).