(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol

C25H39NO2 — CID 68853918

IUPAC(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)c1nc2ccccc2o1
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-26-22-19-17-18-21-24(22)28-25/h9-10,17-19,21,23,27H,2-8,11-16,20H2,1H3/b10-9-
InChIKeyREGFAMULERHISS-KTKRTIGZSA-N
MW385.59 g/mol
LogP7.90
Rot. Bonds16

About (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol

(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol (PubChem CID 68853918) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol.

Molecular Properties

Compound Name(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol
PubChem CID68853918
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol
SMILESCCCCCCCC/C=C\CCCCCCCC(O)c1nc2ccccc2o1
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-26-22-19-17-18-21-24(22)28-25/h9-10,17-19,21,23,27H,2-8,11-16,20H2,1H3/b10-9-
InChIKeyREGFAMULERHISS-KTKRTIGZSA-N
XLogP7.90
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzoxazol-2-yl)octyl-triethylsilane
CID 101481618
2-heptan-4-yl-1,3-benzoxazole
CID 71228130
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-ol
CID 59918149
2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole
CID 3709134
2-(2-chlorononyl)-1,3-benzoxazole
CID 66460738
heptatriaconta-9,28-dien-19-ylbenzene
CID 173349242
1-(1-benzofuran-2-yl)heptan-1-ol
CID 63089894
(Z,8R)-1-(1H-benzimidazol-2-yl)heptadec-11-en-8-ol
CID 42604379
2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)
CID 173413325
(Z)-2-quinolin-4-yloctadec-9-enamide
CID 122703946
2-pentyl-1,3-benzoxazole
CID 23425
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-ethylhexanamide
CID 110278925

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol?
The IUPAC name of (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol (CID 68853918) is (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol.
What is the SMILES notation for (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol?
The canonical SMILES for (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol is CCCCCCCC/C=C\CCCCCCCC(O)c1nc2ccccc2o1.
What is the InChIKey of (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol?
The InChIKey is REGFAMULERHISS-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)25-26-22-19-17-18-21-24(22)28-25/h9-10,17-19,21,23,27H,2-8,11-16,20H2,1H3/b10-9-.
What are the key properties of (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol?
(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol has a molecular weight of 385.59 g/mol, XLogP of 7.90, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol is sourced from PubChem (CID 68853918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).