ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine

C51H101NO5 — CID 170755328

IUPACethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine
SMILESCC.CCCCCCCCCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CC1=CCC(C)(OC)C=C1.O=CO.O=CO
InChIInChI=1S/C47H91NO.C2H6.2CH2O2/c1-6-9-12-15-18-19-20-21-22-23-28-33-42-48(44-46-38-40-47(4,49-5)41-39-46)43-34-29-24-27-32-37-45(35-30-25-16-13-10-7-2)36-31-26-17-14-11-8-3;1-2;2*2-1-3/h38-40,45H,6-37,41-44H2,1-5H3;1-2H3;2*1H,(H,2,3)
InChIKeyOISGIILQGZDCPU-UHFFFAOYSA-N
MW808.37 g/mol
LogP16.17
Rot. Bonds38

About ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine

ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine (PubChem CID 170755328) has the molecular formula C51H101NO5 and a molecular weight of 808.37 g/mol. Its IUPAC name is ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine.

Molecular Properties

Compound Nameethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine
PubChem CID170755328
Molecular FormulaC51H101NO5
Molecular Weight808.37 g/mol
Exact Mass807.77
IUPAC Nameethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine
SMILESCC.CCCCCCCCCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CC1=CCC(C)(OC)C=C1.O=CO.O=CO
InChIInChI=1S/C47H91NO.C2H6.2CH2O2/c1-6-9-12-15-18-19-20-21-22-23-28-33-42-48(44-46-38-40-47(4,49-5)41-39-46)43-34-29-24-27-32-37-45(35-30-25-16-13-10-7-2)36-31-26-17-14-11-8-3;1-2;2*2-1-3/h38-40,45H,6-37,41-44H2,1-5H3;1-2H3;2*1H,(H,2,3)
InChIKeyOISGIILQGZDCPU-UHFFFAOYSA-N
XLogP16.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.37
LogP ≤ 516.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine?
The IUPAC name of ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine (CID 170755328) is ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine.
What is the SMILES notation for ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine?
The canonical SMILES for ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine is CC.CCCCCCCCCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CC1=CCC(C)(OC)C=C1.O=CO.O=CO.
What is the InChIKey of ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine?
The InChIKey is OISGIILQGZDCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO.C2H6.2CH2O2/c1-6-9-12-15-18-19-20-21-22-23-28-33-42-48(44-46-38-40-47(4,49-5)41-39-46)43-34-29-24-27-32-37-45(35-30-25-16-13-10-7-2)36-31-26-17-14-11-8-3;1-2;2*2-1-3/h38-40,45H,6-37,41-44H2,1-5H3;1-2H3;2*1H,(H,2,3).
What are the key properties of ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine?
ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine has a molecular weight of 808.37 g/mol, XLogP of 16.17, 38 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine is sourced from PubChem (CID 170755328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).