[1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene

C48H78O7 — CID 175225285

IUPAC[1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene
SMILESCCCCCCCCCCCCC(OC)=C(OC)C(OCOCOC(C(OC)=C(CCCCCCCCCCCC)OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C48H78O7/c1-7-9-11-13-15-17-19-21-23-31-37-43(49-3)47(51-5)45(41-33-27-25-28-34-41)54-39-53-40-55-46(42-35-29-26-30-36-42)48(52-6)44(50-4)38-32-24-22-20-18-16-14-12-10-8-2/h25-30,33-36,45-46H,7-24,31-32,37-40H2,1-6H3
InChIKeyJWSKCGHOJHGDKT-UHFFFAOYSA-N
MW767.15 g/mol
LogP14.06
Rot. Bonds36

About [1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene

[1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene (PubChem CID 175225285) has the molecular formula C48H78O7 and a molecular weight of 767.15 g/mol. Its IUPAC name is [1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene.

Molecular Properties

Compound Name[1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene
PubChem CID175225285
Molecular FormulaC48H78O7
Molecular Weight767.15 g/mol
Exact Mass766.57
IUPAC Name[1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene
SMILESCCCCCCCCCCCCC(OC)=C(OC)C(OCOCOC(C(OC)=C(CCCCCCCCCCCC)OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C48H78O7/c1-7-9-11-13-15-17-19-21-23-31-37-43(49-3)47(51-5)45(41-33-27-25-28-34-41)54-39-53-40-55-46(42-35-29-26-30-36-42)48(52-6)44(50-4)38-32-24-22-20-18-16-14-12-10-8-2/h25-30,33-36,45-46H,7-24,31-32,37-40H2,1-6H3
InChIKeyJWSKCGHOJHGDKT-UHFFFAOYSA-N
XLogP14.06
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.15
LogP ≤ 514.06
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-[(1-phenyl-2,3-dipropoxytridec-2-enoxy)methoxymethoxy]-2,3-dipropoxytridec-2-enyl]benzene
CID 175225217
6-(7,8-dimethoxyicos-7-en-6-yloxymethoxymethoxy)-7,8-dimethoxyicos-7-ene
CID 175226007
[1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene
CID 175226209
[1,2-diheptoxypent-1-enoxy-[[1,2-diheptoxypent-1-enoxy(phenyl)methoxy]methoxymethoxy]methyl]benzene
CID 175173892
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
(3,3,3-trifluoro-2-oxo-1-phenylpropyl) octanoate
CID 10871234
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728
(1R)-1-phenyloctan-1-ol
CID 12794259
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
nonoxy(phenyl)methanol
CID 70405769
octadecoxy(phenyl)methanol
CID 141167921
benzhydryl hexacosanoate
CID 23119643

Frequently Asked Questions

What is the IUPAC name of [1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene?
The IUPAC name of [1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene (CID 175225285) is [1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene.
What is the SMILES notation for [1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene?
The canonical SMILES for [1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene is CCCCCCCCCCCCC(OC)=C(OC)C(OCOCOC(C(OC)=C(CCCCCCCCCCCC)OC)c1ccccc1)c1ccccc1.
What is the InChIKey of [1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene?
The InChIKey is JWSKCGHOJHGDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H78O7/c1-7-9-11-13-15-17-19-21-23-31-37-43(49-3)47(51-5)45(41-33-27-25-28-34-41)54-39-53-40-55-46(42-35-29-26-30-36-42)48(52-6)44(50-4)38-32-24-22-20-18-16-14-12-10-8-2/h25-30,33-36,45-46H,7-24,31-32,37-40H2,1-6H3.
What are the key properties of [1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene?
[1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene has a molecular weight of 767.15 g/mol, XLogP of 14.06, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,3-dimethoxy-1-phenylpentadec-2-enoxy)methoxymethoxy]-2,3-dimethoxypentadec-2-enyl]benzene is sourced from PubChem (CID 175225285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).