bis[(Z)-octadec-9-enoxy]-phenylmethanol

C43H76O3 — CID 87219212

IUPACbis[(Z)-octadec-9-enoxy]-phenylmethanol
SMILESCCCCCCCC/C=C\CCCCCCCCOC(O)(OCCCCCCCC/C=C\CCCCCCCC)c1ccccc1
InChIInChI=1S/C43H76O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-45-43(44,42-38-34-33-35-39-42)46-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-35,38-39,44H,3-16,21-32,36-37,40-41H2,1-2H3/b19-17-,20-18-
InChIKeyPAQFEOVIBMMGGY-CLFAGFIQSA-N
MW641.08 g/mol
LogP13.90
Rot. Bonds35

About bis[(Z)-octadec-9-enoxy]-phenylmethanol

bis[(Z)-octadec-9-enoxy]-phenylmethanol (PubChem CID 87219212) has the molecular formula C43H76O3 and a molecular weight of 641.08 g/mol. Its IUPAC name is bis[(Z)-octadec-9-enoxy]-phenylmethanol.

Molecular Properties

Compound Namebis[(Z)-octadec-9-enoxy]-phenylmethanol
PubChem CID87219212
Molecular FormulaC43H76O3
Molecular Weight641.08 g/mol
Exact Mass640.58
IUPAC Namebis[(Z)-octadec-9-enoxy]-phenylmethanol
SMILESCCCCCCCC/C=C\CCCCCCCCOC(O)(OCCCCCCCC/C=C\CCCCCCCC)c1ccccc1
InChIInChI=1S/C43H76O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-45-43(44,42-38-34-33-35-39-42)46-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-35,38-39,44H,3-16,21-32,36-37,40-41H2,1-2H3/b19-17-,20-18-
InChIKeyPAQFEOVIBMMGGY-CLFAGFIQSA-N
XLogP13.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 513.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-octadecoxy-1-phenylethanol
CID 175437177
pentoxy(diphenyl)methanol;phosphane
CID 175176254
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
2-[(E)-dec-5-enoxy]but-3-yn-2-ylbenzene
CID 122215800
CID 70492452
CID 70492452
[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene
CID 100961937
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697
2-hexoxy-2-phenylpropan-1-ol
CID 10105542
1,1,2,2-tetrahexoxyethylbenzene
CID 3939023
undec-4-enoxymethylbenzene
CID 158781580
[(E)-octadec-9-enoxy]-[4-(2-phenylpropan-2-yl)phenoxy]phosphane
CID 58388385

Frequently Asked Questions

What is the IUPAC name of bis[(Z)-octadec-9-enoxy]-phenylmethanol?
The IUPAC name of bis[(Z)-octadec-9-enoxy]-phenylmethanol (CID 87219212) is bis[(Z)-octadec-9-enoxy]-phenylmethanol.
What is the SMILES notation for bis[(Z)-octadec-9-enoxy]-phenylmethanol?
The canonical SMILES for bis[(Z)-octadec-9-enoxy]-phenylmethanol is CCCCCCCC/C=C\CCCCCCCCOC(O)(OCCCCCCCC/C=C\CCCCCCCC)c1ccccc1.
What is the InChIKey of bis[(Z)-octadec-9-enoxy]-phenylmethanol?
The InChIKey is PAQFEOVIBMMGGY-CLFAGFIQSA-N. The full InChI is InChI=1S/C43H76O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-40-45-43(44,42-38-34-33-35-39-42)46-41-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,33-35,38-39,44H,3-16,21-32,36-37,40-41H2,1-2H3/b19-17-,20-18-.
What are the key properties of bis[(Z)-octadec-9-enoxy]-phenylmethanol?
bis[(Z)-octadec-9-enoxy]-phenylmethanol has a molecular weight of 641.08 g/mol, XLogP of 13.90, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(Z)-octadec-9-enoxy]-phenylmethanol is sourced from PubChem (CID 87219212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).