2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid

C30H55NO6 — CID 174668516

IUPAC2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.Cc1ccc(C(C)C)c(O)c1.OCCN(O)O
InChIInChI=1S/C18H34O2.C10H14O.C2H7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7(2)9-5-4-8(3)6-10(9)11;4-2-1-3(5)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-7,11H,1-3H3;4-6H,1-2H2/b10-9-;;
InChIKeyGRQPNSHMPRMVQQ-XXAVUKJNSA-N
MW525.77 g/mol
LogP7.99
Rot. Bonds18

About 2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid

2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid (PubChem CID 174668516) has the molecular formula C30H55NO6 and a molecular weight of 525.77 g/mol. Its IUPAC name is 2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid
PubChem CID174668516
Molecular FormulaC30H55NO6
Molecular Weight525.77 g/mol
Exact Mass525.40
IUPAC Name2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.Cc1ccc(C(C)C)c(O)c1.OCCN(O)O
InChIInChI=1S/C18H34O2.C10H14O.C2H7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7(2)9-5-4-8(3)6-10(9)11;4-2-1-3(5)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-7,11H,1-3H3;4-6H,1-2H2/b10-9-;;
InChIKeyGRQPNSHMPRMVQQ-XXAVUKJNSA-N
XLogP7.99
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.77
LogP ≤ 57.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

decan-1-ol;5-methyl-2-propan-2-ylphenol
CID 158013264
2-[bis(2-hydroxyethyl)amino]ethanol;bis((9Z,12Z)-octadeca-9,12-dienoic acid)
CID 6455046
2-[bis(2-hydroxyethyl)amino]ethanol;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 6441715
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
(6Z,10Z)-octadeca-6,10-dienoic acid
CID 87830087
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
ethanol;(Z)-octadec-9-enoic acid
CID 86591822

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid (CID 174668516) is 2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.Cc1ccc(C(C)C)c(O)c1.OCCN(O)O.
What is the InChIKey of 2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid?
The InChIKey is GRQPNSHMPRMVQQ-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H34O2.C10H14O.C2H7NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7(2)9-5-4-8(3)6-10(9)11;4-2-1-3(5)6/h9-10H,2-8,11-17H2,1H3,(H,19,20);4-7,11H,1-3H3;4-6H,1-2H2/b10-9-;;.
What are the key properties of 2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid?
2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid has a molecular weight of 525.77 g/mol, XLogP of 7.99, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxyamino)ethanol;5-methyl-2-propan-2-ylphenol;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 174668516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).