4-O-cycloheptyl 1-O-octadecyl butanedioate

C29H54O4 — CID 91710592

IUPAC4-O-cycloheptyl 1-O-octadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC1CCCCCC1
InChIInChI=1S/C29H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26-32-28(30)24-25-29(31)33-27-22-19-16-17-20-23-27/h27H,2-26H2,1H3
InChIKeyVMBRTHJLEOTQJZ-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.84
Rot. Bonds21

About 4-O-cycloheptyl 1-O-octadecyl butanedioate

4-O-cycloheptyl 1-O-octadecyl butanedioate (PubChem CID 91710592) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 4-O-cycloheptyl 1-O-octadecyl butanedioate.

Molecular Properties

Compound Name4-O-cycloheptyl 1-O-octadecyl butanedioate
PubChem CID91710592
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name4-O-cycloheptyl 1-O-octadecyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC1CCCCCC1
InChIInChI=1S/C29H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26-32-28(30)24-25-29(31)33-27-22-19-16-17-20-23-27/h27H,2-26H2,1H3
InChIKeyVMBRTHJLEOTQJZ-UHFFFAOYSA-N
XLogP8.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 8-[(8-cyclopentadecyloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278476
cyclopentadecyl 8-[2-hydroxyethyl-(6-nonoxy-6-oxohexyl)amino]octanoate
CID 166560277
1-O-hexadecyl 4-O-(2-methylcyclohexyl) butanedioate
CID 91710490
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
2-O-cyclohexyl 1-O-hexyl oxalate
CID 6421307
cyclobutyl pentadecanoate
CID 46229794
hexyl 4-(dicyclohexylamino)-4-oxobutanoate
CID 91701072
6-O-cyclohexyl 1-O-(7-methyloctyl) hexanedioate
CID 140963269
cyclohexyl 6-propoxyhexanoate
CID 134561647
cyclohexyl 4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 121469386

Frequently Asked Questions

What is the IUPAC name of 4-O-cycloheptyl 1-O-octadecyl butanedioate?
The IUPAC name of 4-O-cycloheptyl 1-O-octadecyl butanedioate (CID 91710592) is 4-O-cycloheptyl 1-O-octadecyl butanedioate.
What is the SMILES notation for 4-O-cycloheptyl 1-O-octadecyl butanedioate?
The canonical SMILES for 4-O-cycloheptyl 1-O-octadecyl butanedioate is CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC1CCCCCC1.
What is the InChIKey of 4-O-cycloheptyl 1-O-octadecyl butanedioate?
The InChIKey is VMBRTHJLEOTQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-26-32-28(30)24-25-29(31)33-27-22-19-16-17-20-23-27/h27H,2-26H2,1H3.
What are the key properties of 4-O-cycloheptyl 1-O-octadecyl butanedioate?
4-O-cycloheptyl 1-O-octadecyl butanedioate has a molecular weight of 466.75 g/mol, XLogP of 8.84, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cycloheptyl 1-O-octadecyl butanedioate is sourced from PubChem (CID 91710592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).