[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene

C44H70O7 — CID 163287823

IUPAC[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene
SMILESCOC(CCCCCCCCCC=CC(OCc1ccccc1)OC(C=CCCCCCCCCCC(OC)OC)OCc1ccccc1)OC
InChIInChI=1S/C44H70O7/c1-45-41(46-2)33-25-15-11-7-5-9-13-17-27-35-43(49-37-39-29-21-19-22-30-39)51-44(50-38-40-31-23-20-24-32-40)36-28-18-14-10-6-8-12-16-26-34-42(47-3)48-4/h19-24,27-32,35-36,41-44H,5-18,25-26,33-34,37-38H2,1-4H3
InChIKeyOMSGNVBTDWBFCF-UHFFFAOYSA-N
MW711.04 g/mol
LogP11.46
Rot. Bonds34

About [1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene

[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene (PubChem CID 163287823) has the molecular formula C44H70O7 and a molecular weight of 711.04 g/mol. Its IUPAC name is [1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene.

Molecular Properties

Compound Name[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene
PubChem CID163287823
Molecular FormulaC44H70O7
Molecular Weight711.04 g/mol
Exact Mass710.51
IUPAC Name[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene
SMILESCOC(CCCCCCCCCC=CC(OCc1ccccc1)OC(C=CCCCCCCCCCC(OC)OC)OCc1ccccc1)OC
InChIInChI=1S/C44H70O7/c1-45-41(46-2)33-25-15-11-7-5-9-13-17-27-35-43(49-37-39-29-21-19-22-30-39)51-44(50-38-40-31-23-20-24-32-40)36-28-18-14-10-6-8-12-16-26-34-42(47-3)48-4/h19-24,27-32,35-36,41-44H,5-18,25-26,33-34,37-38H2,1-4H3
InChIKeyOMSGNVBTDWBFCF-UHFFFAOYSA-N
XLogP11.46
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.04
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene
CID 162350648
[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
CID 163287709
14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal
CID 162350506
7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal
CID 162350449
7,7-dimethoxyhept-1-enoxymethoxymethylbenzene
CID 162392397
1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene
CID 163287735
[(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium
CID 165377052
[(E)-1-phenylmethoxybut-2-enoxy]methylbenzene
CID 14220581
1-methoxy-1-(1-methoxy-10,10-dipropoxydec-2-enoxy)-10,10-dipropoxydec-2-ene
CID 162350636
9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene
CID 162350306
[4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium
CID 165175065
(E)-7-[3-[4,4-bis(phenylmethoxy)butyl]oxiran-2-yl]hept-3-en-2-ol
CID 102582418

Frequently Asked Questions

What is the IUPAC name of [1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene?
The IUPAC name of [1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene (CID 163287823) is [1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene.
What is the SMILES notation for [1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene?
The canonical SMILES for [1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene is COC(CCCCCCCCCC=CC(OCc1ccccc1)OC(C=CCCCCCCCCCC(OC)OC)OCc1ccccc1)OC.
What is the InChIKey of [1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene?
The InChIKey is OMSGNVBTDWBFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H70O7/c1-45-41(46-2)33-25-15-11-7-5-9-13-17-27-35-43(49-37-39-29-21-19-22-30-39)51-44(50-38-40-31-23-20-24-32-40)36-28-18-14-10-6-8-12-16-26-34-42(47-3)48-4/h19-24,27-32,35-36,41-44H,5-18,25-26,33-34,37-38H2,1-4H3.
What are the key properties of [1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene?
[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene has a molecular weight of 711.04 g/mol, XLogP of 11.46, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene is sourced from PubChem (CID 163287823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).