hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate

C30H45NO4 — CID 135721324

IUPAChexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(/N=C/C2=C(O)CCCC2=O)cc1
InChIInChI=1S/C30H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-35-30(34)25-19-21-26(22-20-25)31-24-27-28(32)17-16-18-29(27)33/h19-22,24,32H,2-18,23H2,1H3/b31-24+
InChIKeyAKGXGNFCAUENIU-QFMPWRQOSA-N
MW483.69 g/mol
LogP8.59
Rot. Bonds18

About hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate

hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate (PubChem CID 135721324) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namehexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
PubChem CID135721324
Molecular FormulaC30H45NO4
Molecular Weight483.69 g/mol
Exact Mass483.33
IUPAC Namehexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(/N=C/C2=C(O)CCCC2=O)cc1
InChIInChI=1S/C30H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-35-30(34)25-19-21-26(22-20-25)31-24-27-28(32)17-16-18-29(27)33/h19-22,24,32H,2-18,23H2,1H3/b31-24+
InChIKeyAKGXGNFCAUENIU-QFMPWRQOSA-N
XLogP8.59
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tridecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721297
nonyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135721292
decyl 4-[(2,6-dioxocyclohexyl)methylideneamino]benzoate
CID 57042355
octyl 4-(benzylideneamino)benzoate
CID 21231557
ethyl 3-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate
CID 135470572
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135432631
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912154
3-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The IUPAC name of hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate (CID 135721324) is hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate.
What is the SMILES notation for hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The canonical SMILES for hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(/N=C/C2=C(O)CCCC2=O)cc1.
What is the InChIKey of hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
The InChIKey is AKGXGNFCAUENIU-QFMPWRQOSA-N. The full InChI is InChI=1S/C30H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-35-30(34)25-19-21-26(22-20-25)31-24-27-28(32)17-16-18-29(27)33/h19-22,24,32H,2-18,23H2,1H3/b31-24+.
What are the key properties of hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate?
hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate has a molecular weight of 483.69 g/mol, XLogP of 8.59, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]benzoate is sourced from PubChem (CID 135721324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).