1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene

C40H78O7 — CID 163287735

IUPAC1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene
SMILESCCCCCOC(C=CCCCCCCCCCC(OC)OC)OC(C=CCCCCCCCCCC(OC)OC)OCCCCC
InChIInChI=1S/C40H78O7/c1-7-9-29-35-45-39(33-27-23-19-15-11-13-17-21-25-31-37(41-3)42-4)47-40(46-36-30-10-8-2)34-28-24-20-16-12-14-18-22-26-32-38(43-5)44-6/h27-28,33-34,37-40H,7-26,29-32,35-36H2,1-6H3
InChIKeyAHNKSFTVTPKFMU-UHFFFAOYSA-N
MW671.06 g/mol
LogP11.44
Rot. Bonds38

About 1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene

1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene (PubChem CID 163287735) has the molecular formula C40H78O7 and a molecular weight of 671.06 g/mol. Its IUPAC name is 1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene.

Molecular Properties

Compound Name1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene
PubChem CID163287735
Molecular FormulaC40H78O7
Molecular Weight671.06 g/mol
Exact Mass670.57
IUPAC Name1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene
SMILESCCCCCOC(C=CCCCCCCCCCC(OC)OC)OC(C=CCCCCCCCCCC(OC)OC)OCCCCC
InChIInChI=1S/C40H78O7/c1-7-9-29-35-45-39(33-27-23-19-15-11-13-17-21-25-31-37(41-3)42-4)47-40(46-36-30-10-8-2)34-28-24-20-16-12-14-18-22-26-32-38(43-5)44-6/h27-28,33-34,37-40H,7-26,29-32,35-36H2,1-6H3
InChIKeyAHNKSFTVTPKFMU-UHFFFAOYSA-N
XLogP11.44
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.06
LogP ≤ 511.44
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-[8-[8,8-di(nonoxy)-1-pentoxyoct-2-enoxy]-1-nonoxy-8-pentoxyoct-6-enoxy]nonane
CID 162350401
1-decoxy-1-(1-decoxy-13,13-dipentoxytridec-2-enoxy)-13,13-dipentoxytridec-2-ene
CID 163287830
1-(15,15-dihexoxy-1-pentoxypentadec-2-enoxy)-15,15-dihexoxy-1-pentoxypentadec-2-ene
CID 163287619
1-(13,13-diheptoxy-1-pentoxytridec-2-enoxy)-13,13-diheptoxy-1-pentoxytridec-2-ene
CID 163287822
1-hexoxy-1-[1-hexoxy-15,15-di(nonoxy)pentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-ene
CID 163287991
1-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
1-[1-decoxy-8-(8,8-didecoxy-1-methoxyoct-2-enoxy)-8-methoxyoct-6-enoxy]decane
CID 162350322
1-(18,18-diheptoxy-1-methoxyoctadec-2-enoxy)-18,18-diheptoxy-1-methoxyoctadec-2-ene
CID 163287779
1-methoxy-1-(1-methoxy-8,8-dioctoxyoct-2-enoxy)-8,8-dioctoxyoct-2-ene
CID 162350291
12,12-didecoxy-1-(12,12-didecoxy-1-methoxydodec-2-enoxy)-1-methoxydodec-2-ene
CID 162350514

Frequently Asked Questions

What is the IUPAC name of 1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene?
The IUPAC name of 1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene (CID 163287735) is 1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene.
What is the SMILES notation for 1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene?
The canonical SMILES for 1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene is CCCCCOC(C=CCCCCCCCCCC(OC)OC)OC(C=CCCCCCCCCCC(OC)OC)OCCCCC.
What is the InChIKey of 1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene?
The InChIKey is AHNKSFTVTPKFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O7/c1-7-9-29-35-45-39(33-27-23-19-15-11-13-17-21-25-31-37(41-3)42-4)47-40(46-36-30-10-8-2)34-28-24-20-16-12-14-18-22-26-32-38(43-5)44-6/h27-28,33-34,37-40H,7-26,29-32,35-36H2,1-6H3.
What are the key properties of 1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene?
1-(13,13-dimethoxy-1-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene has a molecular weight of 671.06 g/mol, XLogP of 11.44, 38 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-pentoxytridec-2-enoxy)-13,13-dimethoxy-1-pentoxytridec-2-ene is sourced from PubChem (CID 163287735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).