[1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene

C52H86O7 — CID 175225217

IUPAC[1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene
SMILESCCCCCCCCCCC(OCCC)=C(OCCC)C(OCOCOC(C(OCCC)=C(CCCCCCCCCC)OCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C52H86O7/c1-7-13-15-17-19-21-23-31-37-47(54-39-9-3)51(56-41-11-5)49(45-33-27-25-28-34-45)58-43-53-44-59-50(46-35-29-26-30-36-46)52(57-42-12-6)48(55-40-10-4)38-32-24-22-20-18-16-14-8-2/h25-30,33-36,49-50H,7-24,31-32,37-44H2,1-6H3
InChIKeySECFVHNCPRHENX-UHFFFAOYSA-N
MW823.25 g/mol
LogP15.62
Rot. Bonds40

About [1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene

[1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene (PubChem CID 175225217) has the molecular formula C52H86O7 and a molecular weight of 823.25 g/mol. Its IUPAC name is [1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene.

Molecular Properties

Compound Name[1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene
PubChem CID175225217
Molecular FormulaC52H86O7
Molecular Weight823.25 g/mol
Exact Mass822.64
IUPAC Name[1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene
SMILESCCCCCCCCCCC(OCCC)=C(OCCC)C(OCOCOC(C(OCCC)=C(CCCCCCCCCC)OCCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C52H86O7/c1-7-13-15-17-19-21-23-31-37-47(54-39-9-3)51(56-41-11-5)49(45-33-27-25-28-34-45)58-43-53-44-59-50(46-35-29-26-30-36-46)52(57-42-12-6)48(55-40-10-4)38-32-24-22-20-18-16-14-8-2/h25-30,33-36,49-50H,7-24,31-32,37-44H2,1-6H3
InChIKeySECFVHNCPRHENX-UHFFFAOYSA-N
XLogP15.62
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.25
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene
CID 175225285
9-(10,11-dipropoxytricos-10-en-9-yloxymethoxymethoxy)-10,11-dipropoxytricos-10-ene
CID 175225315
[1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene
CID 175173892
6-(7,8-diheptoxyoctadec-7-en-6-yloxymethoxymethoxy)-7,8-diheptoxyoctadec-7-ene
CID 175225279
8-(9,10-dioctoxyicos-9-en-8-yloxymethoxymethoxy)-9,10-dioctoxyicos-9-ene
CID 175225338
1-ethoxy-1-(1-ethoxy-2,3-dipropoxytridec-2-enoxy)-2,3-dipropoxytridec-2-ene
CID 175225384
3-(4,5-dioctoxyoct-4-en-3-yloxymethoxymethoxy)-4,5-dioctoxyoct-4-ene
CID 175165406
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
didecoxymethylbenzene
CID 150039155
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
3-(4,5-diethoxypentadec-4-en-3-yloxymethoxymethoxy)-4,5-diethoxypentadec-4-ene
CID 175225349
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728

Frequently Asked Questions

What is the IUPAC name of [1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene?
The IUPAC name of [1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene (CID 175225217) is [1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene.
What is the SMILES notation for [1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene?
The canonical SMILES for [1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene is CCCCCCCCCCC(OCCC)=C(OCCC)C(OCOCOC(C(OCCC)=C(CCCCCCCCCC)OCCC)c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene?
The InChIKey is SECFVHNCPRHENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H86O7/c1-7-13-15-17-19-21-23-31-37-47(54-39-9-3)51(56-41-11-5)49(45-33-27-25-28-34-45)58-43-53-44-59-50(46-35-29-26-30-36-46)52(57-42-12-6)48(55-40-10-4)38-32-24-22-20-18-16-14-8-2/h25-30,33-36,49-50H,7-24,31-32,37-44H2,1-6H3.
What are the key properties of [1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene?
[1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene has a molecular weight of 823.25 g/mol, XLogP of 15.62, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene is sourced from PubChem (CID 175225217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).