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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Related Compounds

2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-isopropylidene-4-methyl-cyclohexane; 1-[1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-ethyl]-4-methyl-cyclohexene
CID 5467750
4-Cyclohexyl-4,7-dihydro-1,3-dioxepine
CID 135085685
7-Methoxymethoxy-1,2,3,4,4a,5,6,7-octahydro-naphthalene
CID 542594
1-(3-Methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene
CID 22618969
6-Methyl-1-(3-methyl-5-propan-2-ylcyclohexyl)oxy-7-oxabicyclo[2.2.1]hept-2-ene
CID 22619035
(4R,5R,6R)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-5-(2-methylpent-4-enyl)-4-propan-2-ylcyclohexene
CID 59987645
(4R,5R,6R)-5-(dimethoxymethyl)-6-[(2S,3S)-3-(methoxymethoxy)-2-methylpent-4-enyl]-1-methyl-4-propan-2-ylcyclohexene
CID 59987666
3-[1-(2-Cyclohexylethoxy)ethoxy]-6-(5-methylhexan-3-yl)cyclohexene
CID 68384289
3-Cyclohexyl-6-[2-(1-methoxyethoxy)ethoxy]cyclohexene
CID 88978851
5-Methyl-3-[(3-methylcyclohexyl)oxymethoxy]cyclohexene
CID 89300434
3-[1-(2-Cyclohexylethoxy)ethoxy]-5-(5,5-dimethylhexan-3-yl)cyclohexene
CID 123401762
2-Methyl-1-(3-methylbutyl)-3-[1-[(4-methylcyclohexyl)methoxy]ethoxy]cyclohexene
CID 123467571

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).