[1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene

C42H66O7 — CID 162350648

IUPAC[1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene
SMILESCCCOC(CCCCC=CC(OCc1ccccc1)OC(C=CCCCCC(OCCC)OCCC)OCc1ccccc1)OCCC
InChIInChI=1S/C42H66O7/c1-5-31-43-39(44-32-6-2)27-19-9-11-21-29-41(47-35-37-23-15-13-16-24-37)49-42(48-36-38-25-17-14-18-26-38)30-22-12-10-20-28-40(45-33-7-3)46-34-8-4/h13-18,21-26,29-30,39-42H,5-12,19-20,27-28,31-36H2,1-4H3
InChIKeyDPNQMHVRMLIUIC-UHFFFAOYSA-N
MW682.98 g/mol
LogP10.68
Rot. Bonds32

About [1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene

[1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene (PubChem CID 162350648) has the molecular formula C42H66O7 and a molecular weight of 682.98 g/mol. Its IUPAC name is [1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene.

Molecular Properties

Compound Name[1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene
PubChem CID162350648
Molecular FormulaC42H66O7
Molecular Weight682.98 g/mol
Exact Mass682.48
IUPAC Name[1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene
SMILESCCCOC(CCCCC=CC(OCc1ccccc1)OC(C=CCCCCC(OCCC)OCCC)OCc1ccccc1)OCCC
InChIInChI=1S/C42H66O7/c1-5-31-43-39(44-32-6-2)27-19-9-11-21-29-41(47-35-37-23-15-13-16-24-37)49-42(48-36-38-25-17-14-18-26-38)30-22-12-10-20-28-40(45-33-7-3)46-34-8-4/h13-18,21-26,29-30,39-42H,5-12,19-20,27-28,31-36H2,1-4H3
InChIKeyDPNQMHVRMLIUIC-UHFFFAOYSA-N
XLogP10.68
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.98
LogP ≤ 510.68
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'}

Analyze [1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
CID 163287709
[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene
CID 163287823
1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene
CID 163287964
13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene
CID 163287774
1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene
CID 163287687
14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal
CID 162350506
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
1-methoxy-1-(1-methoxy-10,10-dipropoxydec-2-enoxy)-10,10-dipropoxydec-2-ene
CID 162350636
1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene
CID 163287744
7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal
CID 162350449
1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
1-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane
CID 162350401

Frequently Asked Questions

What is the IUPAC name of [1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene?
The IUPAC name of [1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene (CID 162350648) is [1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene.
What is the SMILES notation for [1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene?
The canonical SMILES for [1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene is CCCOC(CCCCC=CC(OCc1ccccc1)OC(C=CCCCCC(OCCC)OCCC)OCc1ccccc1)OCCC.
What is the InChIKey of [1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene?
The InChIKey is DPNQMHVRMLIUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O7/c1-5-31-43-39(44-32-6-2)27-19-9-11-21-29-41(47-35-37-23-15-13-16-24-37)49-42(48-36-38-25-17-14-18-26-38)30-22-12-10-20-28-40(45-33-7-3)46-34-8-4/h13-18,21-26,29-30,39-42H,5-12,19-20,27-28,31-36H2,1-4H3.
What are the key properties of [1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene?
[1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene has a molecular weight of 682.98 g/mol, XLogP of 10.68, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene is sourced from PubChem (CID 162350648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).