(Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene

C53H106O3 — CID 88505359

IUPAC(Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene
SMILESCCCCCCCC/C=C\CCCCCCCCOC(COCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H106O3/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-56-53(51-54-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)52-55-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h25,28,53H,4-24,26-27,29-52H2,1-3H3/b28-25-
InChIKeyOBOOFDDUZWDFEB-FVDSYPCUSA-N
MW791.43 g/mol
LogP18.40
Rot. Bonds51

About (Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene

(Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene (PubChem CID 88505359) has the molecular formula C53H106O3 and a molecular weight of 791.43 g/mol. Its IUPAC name is (Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene.

Molecular Properties

Compound Name(Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene
PubChem CID88505359
Molecular FormulaC53H106O3
Molecular Weight791.43 g/mol
Exact Mass790.81
IUPAC Name(Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene
SMILESCCCCCCCC/C=C\CCCCCCCCOC(COCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H106O3/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-56-53(51-54-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)52-55-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h25,28,53H,4-24,26-27,29-52H2,1-3H3/b28-25-
InChIKeyOBOOFDDUZWDFEB-FVDSYPCUSA-N
XLogP18.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds51
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.43
LogP ≤ 518.40
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene?
The IUPAC name of (Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene (CID 88505359) is (Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene.
What is the SMILES notation for (Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene?
The canonical SMILES for (Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene is CCCCCCCC/C=C\CCCCCCCCOC(COCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene?
The InChIKey is OBOOFDDUZWDFEB-FVDSYPCUSA-N. The full InChI is InChI=1S/C53H106O3/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-56-53(51-54-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)52-55-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h25,28,53H,4-24,26-27,29-52H2,1-3H3/b28-25-.
What are the key properties of (Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene?
(Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene has a molecular weight of 791.43 g/mol, XLogP of 18.40, 51 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(1,3-dihexadecoxypropan-2-yloxy)octadec-9-ene is sourced from PubChem (CID 88505359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).