1,10-di(cyclooctyl)decyl decanoate

C36H68O2 — CID 57250235

IUPAC1,10-di(cyclooctyl)decyl decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCCCCCCC1CCCCCCC1)C1CCCCCCC1
InChIInChI=1S/C36H68O2/c1-2-3-4-5-7-18-25-32-36(37)38-35(34-29-22-15-11-16-23-30-34)31-24-17-9-6-8-12-19-26-33-27-20-13-10-14-21-28-33/h33-35H,2-32H2,1H3
InChIKeyWKEJNPDVMZMUNC-UHFFFAOYSA-N
MW532.94 g/mol
LogP12.27
Rot. Bonds20

About 1,10-di(cyclooctyl)decyl decanoate

1,10-di(cyclooctyl)decyl decanoate (PubChem CID 57250235) has the molecular formula C36H68O2 and a molecular weight of 532.94 g/mol. Its IUPAC name is 1,10-di(cyclooctyl)decyl decanoate.

Molecular Properties

Compound Name1,10-di(cyclooctyl)decyl decanoate
PubChem CID57250235
Molecular FormulaC36H68O2
Molecular Weight532.94 g/mol
Exact Mass532.52
IUPAC Name1,10-di(cyclooctyl)decyl decanoate
SMILESCCCCCCCCCC(=O)OC(CCCCCCCCCC1CCCCCCC1)C1CCCCCCC1
InChIInChI=1S/C36H68O2/c1-2-3-4-5-7-18-25-32-36(37)38-35(34-29-22-15-11-16-23-30-34)31-24-17-9-6-8-12-19-26-33-27-20-13-10-14-21-28-33/h33-35H,2-32H2,1H3
InChIKeyWKEJNPDVMZMUNC-UHFFFAOYSA-N
XLogP12.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.94
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropylundecyl 8-bromooctanoate
CID 171562273
1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
bis[5-bromo-1-(4-pentylcyclohexyl)pentyl] carbonate
CID 170781418
heptylcyclohexane;propan-2-one
CID 143570854
[cyclobutyl(iodo)methyl] hexadecanoate
CID 172566820
3-(4-cyclopropylbutanoyloxy)-2-methyltetradecanoic acid
CID 56993934
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
hexadecan-8-yl 8-[[8-(1-cyclopropylhexoxy)-8-oxooctyl]-(2-hydroxyethyl)amino]octanoate
CID 155278414
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037

Frequently Asked Questions

What is the IUPAC name of 1,10-di(cyclooctyl)decyl decanoate?
The IUPAC name of 1,10-di(cyclooctyl)decyl decanoate (CID 57250235) is 1,10-di(cyclooctyl)decyl decanoate.
What is the SMILES notation for 1,10-di(cyclooctyl)decyl decanoate?
The canonical SMILES for 1,10-di(cyclooctyl)decyl decanoate is CCCCCCCCCC(=O)OC(CCCCCCCCCC1CCCCCCC1)C1CCCCCCC1.
What is the InChIKey of 1,10-di(cyclooctyl)decyl decanoate?
The InChIKey is WKEJNPDVMZMUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O2/c1-2-3-4-5-7-18-25-32-36(37)38-35(34-29-22-15-11-16-23-30-34)31-24-17-9-6-8-12-19-26-33-27-20-13-10-14-21-28-33/h33-35H,2-32H2,1H3.
What are the key properties of 1,10-di(cyclooctyl)decyl decanoate?
1,10-di(cyclooctyl)decyl decanoate has a molecular weight of 532.94 g/mol, XLogP of 12.27, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-di(cyclooctyl)decyl decanoate is sourced from PubChem (CID 57250235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).