4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate

C17H27ClO4 — CID 91700643

IUPAC4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)OCC1CCCCC1Cl
InChIInChI=1S/C17H27ClO4/c1-2-3-4-7-12-21-16(19)10-11-17(20)22-13-14-8-5-6-9-15(14)18/h10-11,14-15H,2-9,12-13H2,1H3/b11-10+
InChIKeyNZABYNRGVGMFNT-ZHACJKMWSA-N
MW330.85 g/mol
LogP4.01
Rot. Bonds9

About 4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate

4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate (PubChem CID 91700643) has the molecular formula C17H27ClO4 and a molecular weight of 330.85 g/mol. Its IUPAC name is 4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate
PubChem CID91700643
Molecular FormulaC17H27ClO4
Molecular Weight330.85 g/mol
Exact Mass330.16
IUPAC Name4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate
SMILESCCCCCCOC(=O)/C=C/C(=O)OCC1CCCCC1Cl
InChIInChI=1S/C17H27ClO4/c1-2-3-4-7-12-21-16(19)10-11-17(20)22-13-14-8-5-6-9-15(14)18/h10-11,14-15H,2-9,12-13H2,1H3/b11-10+
InChIKeyNZABYNRGVGMFNT-ZHACJKMWSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91697871
4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
CID 91700938
dihexyl (Z)-but-2-enedioate
CID 5271573
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate (CID 91700643) is 4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate is CCCCCCOC(=O)/C=C/C(=O)OCC1CCCCC1Cl.
What is the InChIKey of 4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate?
The InChIKey is NZABYNRGVGMFNT-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H27ClO4/c1-2-3-4-7-12-21-16(19)10-11-17(20)22-13-14-8-5-6-9-15(14)18/h10-11,14-15H,2-9,12-13H2,1H3/b11-10+.
What are the key properties of 4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate?
4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate has a molecular weight of 330.85 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate is sourced from PubChem (CID 91700643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).