(3-nonanoyloxycyclohexyl) nonanoate

C24H44O4 — CID 74221302

IUPAC(3-nonanoyloxycyclohexyl) nonanoate
SMILESCCCCCCCCC(=O)OC1CCCC(OC(=O)CCCCCCCC)C1
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-13-18-23(25)27-21-16-15-17-22(20-21)28-24(26)19-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeySUFGUCLCGPUECG-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.89
Rot. Bonds16

About (3-nonanoyloxycyclohexyl) nonanoate

(3-nonanoyloxycyclohexyl) nonanoate (PubChem CID 74221302) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (3-nonanoyloxycyclohexyl) nonanoate.

Molecular Properties

Compound Name(3-nonanoyloxycyclohexyl) nonanoate
PubChem CID74221302
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(3-nonanoyloxycyclohexyl) nonanoate
SMILESCCCCCCCCC(=O)OC1CCCC(OC(=O)CCCCCCCC)C1
InChIInChI=1S/C24H44O4/c1-3-5-7-9-11-13-18-23(25)27-21-16-15-17-22(20-21)28-24(26)19-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeySUFGUCLCGPUECG-UHFFFAOYSA-N
XLogP6.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.89
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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Frequently Asked Questions

What is the IUPAC name of (3-nonanoyloxycyclohexyl) nonanoate?
The IUPAC name of (3-nonanoyloxycyclohexyl) nonanoate (CID 74221302) is (3-nonanoyloxycyclohexyl) nonanoate.
What is the SMILES notation for (3-nonanoyloxycyclohexyl) nonanoate?
The canonical SMILES for (3-nonanoyloxycyclohexyl) nonanoate is CCCCCCCCC(=O)OC1CCCC(OC(=O)CCCCCCCC)C1.
What is the InChIKey of (3-nonanoyloxycyclohexyl) nonanoate?
The InChIKey is SUFGUCLCGPUECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-3-5-7-9-11-13-18-23(25)27-21-16-15-17-22(20-21)28-24(26)19-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of (3-nonanoyloxycyclohexyl) nonanoate?
(3-nonanoyloxycyclohexyl) nonanoate has a molecular weight of 396.61 g/mol, XLogP of 6.89, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nonanoyloxycyclohexyl) nonanoate is sourced from PubChem (CID 74221302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).