[(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate

C47H81NO4 — CID 6321973

IUPAC[(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O/N=C1/CCCc2c1ccc(OC(=O)CCCCCCCCCCCCCCCCC)c2C
InChIInChI=1S/C47H81NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-46(49)51-45-40-39-43-42(41(45)3)35-34-36-44(43)48-52-47(50)38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39-40H,4-38H2,1-3H3/b48-44-
InChIKeyGBHJFNBZPAOGBU-FWAAQFOMSA-N
MW724.17 g/mol
LogP15.01
Rot. Bonds34

About [(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate

[(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate (PubChem CID 6321973) has the molecular formula C47H81NO4 and a molecular weight of 724.17 g/mol. Its IUPAC name is [(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate.

Molecular Properties

Compound Name[(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate
PubChem CID6321973
Molecular FormulaC47H81NO4
Molecular Weight724.17 g/mol
Exact Mass723.62
IUPAC Name[(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O/N=C1/CCCc2c1ccc(OC(=O)CCCCCCCCCCCCCCCCC)c2C
InChIInChI=1S/C47H81NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-46(49)51-45-40-39-43-42(41(45)3)35-34-36-44(43)48-52-47(50)38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39-40H,4-38H2,1-3H3/b48-44-
InChIKeyGBHJFNBZPAOGBU-FWAAQFOMSA-N
XLogP15.01
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.17
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate?
The IUPAC name of [(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate (CID 6321973) is [(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate.
What is the SMILES notation for [(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate?
The canonical SMILES for [(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O/N=C1/CCCc2c1ccc(OC(=O)CCCCCCCCCCCCCCCCC)c2C.
What is the InChIKey of [(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate?
The InChIKey is GBHJFNBZPAOGBU-FWAAQFOMSA-N. The full InChI is InChI=1S/C47H81NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37-46(49)51-45-40-39-43-42(41(45)3)35-34-36-44(43)48-52-47(50)38-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h39-40H,4-38H2,1-3H3/b48-44-.
What are the key properties of [(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate?
[(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate has a molecular weight of 724.17 g/mol, XLogP of 15.01, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z)-1-methyl-5-octadecanoyloxyimino-7,8-dihydro-6H-naphthalen-2-yl] octadecanoate is sourced from PubChem (CID 6321973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).