1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene

C40H78O7 — CID 162350477

IUPAC1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene
SMILESCCCCCCOC(CCCC=CC(OC)OC(C=CCCCC(OCCCCCC)OCCCCCC)OC)OCCCCCC
InChIInChI=1S/C40H78O7/c1-7-11-15-25-33-43-39(44-34-26-16-12-8-2)31-23-19-21-29-37(41-5)47-38(42-6)30-22-20-24-32-40(45-35-27-17-13-9-3)46-36-28-18-14-10-4/h21-22,29-30,37-40H,7-20,23-28,31-36H2,1-6H3
InChIKeyLQRPGHQNSPZJPG-UHFFFAOYSA-N
MW671.06 g/mol
LogP11.44
Rot. Bonds38

About 1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene

1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene (PubChem CID 162350477) has the molecular formula C40H78O7 and a molecular weight of 671.06 g/mol. Its IUPAC name is 1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene.

Molecular Properties

Compound Name1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene
PubChem CID162350477
Molecular FormulaC40H78O7
Molecular Weight671.06 g/mol
Exact Mass670.57
IUPAC Name1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene
SMILESCCCCCCOC(CCCC=CC(OC)OC(C=CCCCC(OCCCCCC)OCCCCCC)OC)OCCCCCC
InChIInChI=1S/C40H78O7/c1-7-11-15-25-33-43-39(44-34-26-16-12-8-2)31-23-19-21-29-37(41-5)47-38(42-6)30-22-20-24-32-40(45-35-27-17-13-9-3)46-36-28-18-14-10-4/h21-22,29-30,37-40H,7-20,23-28,31-36H2,1-6H3
InChIKeyLQRPGHQNSPZJPG-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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Launch Full Analysis

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
9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene
CID 162350306
1-methoxy-1-(1-methoxy-10,10-dipropoxydec-2-enoxy)-10,10-dipropoxydec-2-ene
CID 162350636
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-(15,15-dioctoxy-1-pentoxypentadec-2-enoxy)-15,15-dioctoxy-1-pentoxypentadec-2-ene
CID 163287987
1-hexoxy-1-[1-hexoxy-15,15-di(nonoxy)pentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-ene
CID 163287991

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene?
The IUPAC name of 1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene (CID 162350477) is 1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene.
What is the SMILES notation for 1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene?
The canonical SMILES for 1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene is CCCCCCOC(CCCC=CC(OC)OC(C=CCCCC(OCCCCCC)OCCCCCC)OC)OCCCCCC.
What is the InChIKey of 1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene?
The InChIKey is LQRPGHQNSPZJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O7/c1-7-11-15-25-33-43-39(44-34-26-16-12-8-2)31-23-19-21-29-37(41-5)47-38(42-6)30-22-20-24-32-40(45-35-27-17-13-9-3)46-36-28-18-14-10-4/h21-22,29-30,37-40H,7-20,23-28,31-36H2,1-6H3.
What are the key properties of 1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene?
1-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-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-(7,7-dihexoxy-1-methoxyhept-2-enoxy)-7,7-dihexoxy-1-methoxyhept-2-ene is sourced from PubChem (CID 162350477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).