9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene

C36H70O7 — CID 162350306

IUPAC9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene
SMILESCCCCOC(CCCCCC=CC(OC)OC(C=CCCCCCC(OCCCC)OCCCC)OC)OCCCC
InChIInChI=1S/C36H70O7/c1-7-11-29-39-35(40-30-12-8-2)27-23-19-15-17-21-25-33(37-5)43-34(38-6)26-22-18-16-20-24-28-36(41-31-13-9-3)42-32-14-10-4/h21-22,25-26,33-36H,7-20,23-24,27-32H2,1-6H3
InChIKeyFBUIPHQHFMVMLX-UHFFFAOYSA-N
MW614.95 g/mol
LogP9.88
Rot. Bonds34

About 9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene

9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene (PubChem CID 162350306) has the molecular formula C36H70O7 and a molecular weight of 614.95 g/mol. Its IUPAC name is 9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene.

Molecular Properties

Compound Name9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene
PubChem CID162350306
Molecular FormulaC36H70O7
Molecular Weight614.95 g/mol
Exact Mass614.51
IUPAC Name9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene
SMILESCCCCOC(CCCCCC=CC(OC)OC(C=CCCCCCC(OCCCC)OCCCC)OC)OCCCC
InChIInChI=1S/C36H70O7/c1-7-11-29-39-35(40-30-12-8-2)27-23-19-15-17-21-25-33(37-5)43-34(38-6)26-22-18-16-20-24-28-36(41-31-13-9-3)42-32-14-10-4/h21-22,25-26,33-36H,7-20,23-24,27-32H2,1-6H3
InChIKeyFBUIPHQHFMVMLX-UHFFFAOYSA-N
XLogP9.88
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 59.88
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-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
1-methoxy-1-(1-methoxy-10,10-dipropoxydec-2-enoxy)-10,10-dipropoxydec-2-ene
CID 162350636
1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene
CID 162350477
1-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene
CID 163287687
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene
CID 163287774
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-[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 9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene?
The IUPAC name of 9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene (CID 162350306) is 9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene.
What is the SMILES notation for 9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene?
The canonical SMILES for 9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene is CCCCOC(CCCCCC=CC(OC)OC(C=CCCCCCC(OCCCC)OCCCC)OC)OCCCC.
What is the InChIKey of 9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene?
The InChIKey is FBUIPHQHFMVMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O7/c1-7-11-29-39-35(40-30-12-8-2)27-23-19-15-17-21-25-33(37-5)43-34(38-6)26-22-18-16-20-24-28-36(41-31-13-9-3)42-32-14-10-4/h21-22,25-26,33-36H,7-20,23-24,27-32H2,1-6H3.
What are the key properties of 9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene?
9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene has a molecular weight of 614.95 g/mol, XLogP of 9.88, 34 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene is sourced from PubChem (CID 162350306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).