cyclohexyl 3-dodecylheptadecanoate

C35H68O2 — CID 23148804

IUPACcyclohexyl 3-dodecylheptadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OC1CCCCC1
InChIInChI=1S/C35H68O2/c1-3-5-7-9-11-13-15-16-18-20-22-25-29-33(32-35(36)37-34-30-26-23-27-31-34)28-24-21-19-17-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyZICPNVWZDHFECS-UHFFFAOYSA-N
MW520.93 g/mol
LogP12.27
Rot. Bonds27

About cyclohexyl 3-dodecylheptadecanoate

cyclohexyl 3-dodecylheptadecanoate (PubChem CID 23148804) has the molecular formula C35H68O2 and a molecular weight of 520.93 g/mol. Its IUPAC name is cyclohexyl 3-dodecylheptadecanoate.

Molecular Properties

Compound Namecyclohexyl 3-dodecylheptadecanoate
PubChem CID23148804
Molecular FormulaC35H68O2
Molecular Weight520.93 g/mol
Exact Mass520.52
IUPAC Namecyclohexyl 3-dodecylheptadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OC1CCCCC1
InChIInChI=1S/C35H68O2/c1-3-5-7-9-11-13-15-16-18-20-22-25-29-33(32-35(36)37-34-30-26-23-27-31-34)28-24-21-19-17-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3
InChIKeyZICPNVWZDHFECS-UHFFFAOYSA-N
XLogP12.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.93
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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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-dodecylheptadecanoate?
The IUPAC name of cyclohexyl 3-dodecylheptadecanoate (CID 23148804) is cyclohexyl 3-dodecylheptadecanoate.
What is the SMILES notation for cyclohexyl 3-dodecylheptadecanoate?
The canonical SMILES for cyclohexyl 3-dodecylheptadecanoate is CCCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3-dodecylheptadecanoate?
The InChIKey is ZICPNVWZDHFECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68O2/c1-3-5-7-9-11-13-15-16-18-20-22-25-29-33(32-35(36)37-34-30-26-23-27-31-34)28-24-21-19-17-14-12-10-8-6-4-2/h33-34H,3-32H2,1-2H3.
What are the key properties of cyclohexyl 3-dodecylheptadecanoate?
cyclohexyl 3-dodecylheptadecanoate has a molecular weight of 520.93 g/mol, XLogP of 12.27, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-dodecylheptadecanoate is sourced from PubChem (CID 23148804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).