[1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene

C44H70O7 — CID 175226209

IUPAC[1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene
SMILESCCCCCCCCCCC(OC)=C(OC)C(OCc1ccccc1)OC(OCc1ccccc1)C(OC)=C(CCCCCCCCCC)OC
InChIInChI=1S/C44H70O7/c1-7-9-11-13-15-17-19-27-33-39(45-3)41(47-5)43(49-35-37-29-23-21-24-30-37)51-44(50-36-38-31-25-22-26-32-38)42(48-6)40(46-4)34-28-20-18-16-14-12-10-8-2/h21-26,29-32,43-44H,7-20,27-28,33-36H2,1-6H3
InChIKeyDHJQJQBENTUZJA-UHFFFAOYSA-N
MW711.04 g/mol
LogP12.16
Rot. Bonds32

About [1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene

[1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene (PubChem CID 175226209) has the molecular formula C44H70O7 and a molecular weight of 711.04 g/mol. Its IUPAC name is [1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene.

Molecular Properties

Compound Name[1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene
PubChem CID175226209
Molecular FormulaC44H70O7
Molecular Weight711.04 g/mol
Exact Mass710.51
IUPAC Name[1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene
SMILESCCCCCCCCCCC(OC)=C(OC)C(OCc1ccccc1)OC(OCc1ccccc1)C(OC)=C(CCCCCCCCCC)OC
InChIInChI=1S/C44H70O7/c1-7-9-11-13-15-17-19-27-33-39(45-3)41(47-5)43(49-35-37-29-23-21-24-30-37)51-44(50-36-38-31-25-22-26-32-38)42(48-6)40(46-4)34-28-20-18-16-14-12-10-8-2/h21-26,29-32,43-44H,7-20,27-28,33-36H2,1-6H3
InChIKeyDHJQJQBENTUZJA-UHFFFAOYSA-N
XLogP12.16
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.04
LogP ≤ 512.16
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
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1-phenylmethoxydecan-1-ol
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4-phenylmethoxynonadecan-1-ol
CID 15735676
(2-phenyl-1-phenylmethoxyethyl) nonanoate
CID 68626794
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
benzyl heptadecanoate
CID 522569
1-heptoxy-1-phenylmethoxypropan-2-ol
CID 70426834
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
(2R)-4-oxo-2-phenylmethoxydecanal
CID 102575981
methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
CID 163260132
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene?
The IUPAC name of [1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene (CID 175226209) is [1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene.
What is the SMILES notation for [1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene?
The canonical SMILES for [1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene is CCCCCCCCCCC(OC)=C(OC)C(OCc1ccccc1)OC(OCc1ccccc1)C(OC)=C(CCCCCCCCCC)OC.
What is the InChIKey of [1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene?
The InChIKey is DHJQJQBENTUZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O7/c1-7-9-11-13-15-17-19-27-33-39(45-3)41(47-5)43(49-35-37-29-23-21-24-30-37)51-44(50-36-38-31-25-22-26-32-38)42(48-6)40(46-4)34-28-20-18-16-14-12-10-8-2/h21-26,29-32,43-44H,7-20,27-28,33-36H2,1-6H3.
What are the key properties of [1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene?
[1-(2,3-dimethoxy-1-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene has a molecular weight of 711.04 g/mol, XLogP of 12.16, 32 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-phenylmethoxytridec-2-enoxy)-2,3-dimethoxytridec-2-enoxy]methylbenzene is sourced from PubChem (CID 175226209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).