5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene

C43H82O2 — CID 59639999

IUPAC5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene
SMILESCCCCCCCCCCCCCCCC1CC=CC(OCOC2CCCC(CCCCCCCCCCCCCCC)C2)C1
InChIInChI=1S/C43H82O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40-33-29-35-42(37-40)44-39-45-43-36-30-34-41(38-43)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,35,40-43H,3-28,30-34,36-39H2,1-2H3
InChIKeyLBXIQSGCUZBCMR-UHFFFAOYSA-N
MW631.13 g/mol
LogP14.83
Rot. Bonds32

About 5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene

5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene (PubChem CID 59639999) has the molecular formula C43H82O2 and a molecular weight of 631.13 g/mol. Its IUPAC name is 5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene.

Molecular Properties

Compound Name5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene
PubChem CID59639999
Molecular FormulaC43H82O2
Molecular Weight631.13 g/mol
Exact Mass630.63
IUPAC Name5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene
SMILESCCCCCCCCCCCCCCCC1CC=CC(OCOC2CCCC(CCCCCCCCCCCCCCC)C2)C1
InChIInChI=1S/C43H82O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40-33-29-35-42(37-40)44-39-45-43-36-30-34-41(38-43)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,35,40-43H,3-28,30-34,36-39H2,1-2H3
InChIKeyLBXIQSGCUZBCMR-UHFFFAOYSA-N
XLogP14.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.13
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene?
The IUPAC name of 5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene (CID 59639999) is 5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene.
What is the SMILES notation for 5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene?
The canonical SMILES for 5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene is CCCCCCCCCCCCCCCC1CC=CC(OCOC2CCCC(CCCCCCCCCCCCCCC)C2)C1.
What is the InChIKey of 5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene?
The InChIKey is LBXIQSGCUZBCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-40-33-29-35-42(37-40)44-39-45-43-36-30-34-41(38-43)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,35,40-43H,3-28,30-34,36-39H2,1-2H3.
What are the key properties of 5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene?
5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene has a molecular weight of 631.13 g/mol, XLogP of 14.83, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentadecyl-3-[(3-pentadecylcyclohexyl)oxymethoxy]cyclohexene is sourced from PubChem (CID 59639999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).