13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene

C48H94O7 — CID 163287774

IUPAC13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene
SMILESCCCCOC(CCCCCCCCCC=CC(OCCC)OC(C=CCCCCCCCCCC(OCCCC)OCCCC)OCCC)OCCCC
InChIInChI=1S/C48H94O7/c1-7-13-41-51-45(52-42-14-8-2)35-31-27-23-19-17-21-25-29-33-37-47(49-39-11-5)55-48(50-40-12-6)38-34-30-26-22-18-20-24-28-32-36-46(53-43-15-9-3)54-44-16-10-4/h33-34,37-38,45-48H,7-32,35-36,39-44H2,1-6H3
InChIKeyZCZQEQFDUKCRSU-UHFFFAOYSA-N
MW783.27 g/mol
LogP14.56
Rot. Bonds46

About 13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene

13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene (PubChem CID 163287774) has the molecular formula C48H94O7 and a molecular weight of 783.27 g/mol. Its IUPAC name is 13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene.

Molecular Properties

Compound Name13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene
PubChem CID163287774
Molecular FormulaC48H94O7
Molecular Weight783.27 g/mol
Exact Mass782.70
IUPAC Name13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene
SMILESCCCCOC(CCCCCCCCCC=CC(OCCC)OC(C=CCCCCCCCCCC(OCCCC)OCCCC)OCCC)OCCCC
InChIInChI=1S/C48H94O7/c1-7-13-41-51-45(52-42-14-8-2)35-31-27-23-19-17-21-25-29-33-37-47(49-39-11-5)55-48(50-40-12-6)38-34-30-26-22-18-20-24-28-32-36-46(53-43-15-9-3)54-44-16-10-4/h33-34,37-38,45-48H,7-32,35-36,39-44H2,1-6H3
InChIKeyZCZQEQFDUKCRSU-UHFFFAOYSA-N
XLogP14.56
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.27
LogP ≤ 514.56
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-butoxy-1-(1-butoxy-15,15-dipropoxypentadec-2-enoxy)-15,15-dipropoxypentadec-2-ene
CID 163287687
1-(13,13-dioctoxy-1-propoxytridec-2-enoxy)-13,13-dioctoxy-1-propoxytridec-2-ene
CID 163287978
13,13-dibutoxy-1-(13,13-dibutoxy-1-nonoxytridec-2-enoxy)-1-nonoxytridec-2-ene
CID 163287819
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-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
1-(13,13-diheptoxy-1-pentoxytridec-2-enoxy)-13,13-diheptoxy-1-pentoxytridec-2-ene
CID 163287822
1-ethoxy-1-(1-ethoxy-13,13-dipropoxytridec-2-enoxy)-13,13-dipropoxytridec-2-ene
CID 163287964
1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene
CID 163287744
9,9-dibutoxy-1-(9,9-dibutoxy-1-methoxynon-2-enoxy)-1-methoxynon-2-ene
CID 162350306

Frequently Asked Questions

What is the IUPAC name of 13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene?
The IUPAC name of 13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene (CID 163287774) is 13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene.
What is the SMILES notation for 13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene?
The canonical SMILES for 13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene is CCCCOC(CCCCCCCCCC=CC(OCCC)OC(C=CCCCCCCCCCC(OCCCC)OCCCC)OCCC)OCCCC.
What is the InChIKey of 13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene?
The InChIKey is ZCZQEQFDUKCRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O7/c1-7-13-41-51-45(52-42-14-8-2)35-31-27-23-19-17-21-25-29-33-37-47(49-39-11-5)55-48(50-40-12-6)38-34-30-26-22-18-20-24-28-32-36-46(53-43-15-9-3)54-44-16-10-4/h33-34,37-38,45-48H,7-32,35-36,39-44H2,1-6H3.
What are the key properties of 13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene?
13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene has a molecular weight of 783.27 g/mol, XLogP of 14.56, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dibutoxy-1-(13,13-dibutoxy-1-propoxytridec-2-enoxy)-1-propoxytridec-2-ene is sourced from PubChem (CID 163287774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).