4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate

C20H32O4 — CID 91704234

IUPAC4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C20H32O4/c1-3-4-5-6-7-10-15-23-19(21)13-14-20(22)24-16-18-12-9-8-11-17(18)2/h13-14H,3-12,15-16H2,1-2H3/b14-13+
InChIKeyHTCHMTSEOHEKKN-BUHFOSPRSA-N
MW336.47 g/mol
LogP4.88
Rot. Bonds11

About 4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate

4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate (PubChem CID 91704234) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate
PubChem CID91704234
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate
SMILESCCCCCCCCOC(=O)/C=C/C(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C20H32O4/c1-3-4-5-6-7-10-15-23-19(21)13-14-20(22)24-16-18-12-9-8-11-17(18)2/h13-14H,3-12,15-16H2,1-2H3/b14-13+
InChIKeyHTCHMTSEOHEKKN-BUHFOSPRSA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
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
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
heptyl (Z)-4-amino-4-oxobut-2-enoate
CID 139644348

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate (CID 91704234) is 4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate is CCCCCCCCOC(=O)/C=C/C(=O)OCC1=C(C)CCCC1.
What is the InChIKey of 4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate?
The InChIKey is HTCHMTSEOHEKKN-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H32O4/c1-3-4-5-6-7-10-15-23-19(21)13-14-20(22)24-16-18-12-9-8-11-17(18)2/h13-14H,3-12,15-16H2,1-2H3/b14-13+.
What are the key properties of 4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate?
4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate has a molecular weight of 336.47 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-octyl (E)-but-2-enedioate is sourced from PubChem (CID 91704234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).