7,7-didecoxyhept-1-enoxymethoxymethylbenzene

C35H62O4 — CID 162392443

IUPAC7,7-didecoxyhept-1-enoxymethoxymethylbenzene
SMILESCCCCCCCCCCOC(CCCCC=COCOCc1ccccc1)OCCCCCCCCCC
InChIInChI=1S/C35H62O4/c1-3-5-7-9-11-13-16-24-30-38-35(39-31-25-17-14-12-10-8-6-4-2)28-22-15-18-23-29-36-33-37-32-34-26-20-19-21-27-34/h19-21,23,26-27,29,35H,3-18,22,24-25,28,30-33H2,1-2H3
InChIKeyQJIDCHWFDVSGGA-UHFFFAOYSA-N
MW546.88 g/mol
LogP10.89
Rot. Bonds30

About 7,7-didecoxyhept-1-enoxymethoxymethylbenzene

7,7-didecoxyhept-1-enoxymethoxymethylbenzene (PubChem CID 162392443) has the molecular formula C35H62O4 and a molecular weight of 546.88 g/mol. Its IUPAC name is 7,7-didecoxyhept-1-enoxymethoxymethylbenzene.

Molecular Properties

Compound Name7,7-didecoxyhept-1-enoxymethoxymethylbenzene
PubChem CID162392443
Molecular FormulaC35H62O4
Molecular Weight546.88 g/mol
Exact Mass546.46
IUPAC Name7,7-didecoxyhept-1-enoxymethoxymethylbenzene
SMILESCCCCCCCCCCOC(CCCCC=COCOCc1ccccc1)OCCCCCCCCCC
InChIInChI=1S/C35H62O4/c1-3-5-7-9-11-13-16-24-30-38-35(39-31-25-17-14-12-10-8-6-4-2)28-22-15-18-23-29-36-33-37-32-34-26-20-19-21-27-34/h19-21,23,26-27,29,35H,3-18,22,24-25,28,30-33H2,1-2H3
InChIKeyQJIDCHWFDVSGGA-UHFFFAOYSA-N
XLogP10.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

12,12-diheptoxydodec-1-enoxymethoxymethylbenzene
CID 163205468
5,5-dioctoxypent-1-enoxymethoxymethylbenzene
CID 162392369
1-(decoxymethoxy)-14,14-diheptoxytetradec-1-ene
CID 163206012
12,12-diheptoxy-1-(hexoxymethoxy)dodec-1-ene
CID 163205820
12,12-dihexoxy-1-(nonoxymethoxy)dodec-1-ene
CID 163205535
7,7-dimethoxyhept-1-enoxymethoxymethylbenzene
CID 162392397
14,14-dipentoxy-1-(propoxymethoxy)tetradec-1-ene
CID 163205523
1-(ethoxymethoxy)-14,14-diheptoxytetradec-1-ene
CID 163205565
1-[7-(ethoxymethoxy)-1-octoxyhept-6-enoxy]octane
CID 162392537
[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
CID 163287709
14,14-dibutoxy-1-(butoxymethoxy)tetradec-1-ene
CID 163205475
5,5-diethoxypent-1-enoxymethoxymethylbenzene
CID 162392535

Frequently Asked Questions

What is the IUPAC name of 7,7-didecoxyhept-1-enoxymethoxymethylbenzene?
The IUPAC name of 7,7-didecoxyhept-1-enoxymethoxymethylbenzene (CID 162392443) is 7,7-didecoxyhept-1-enoxymethoxymethylbenzene.
What is the SMILES notation for 7,7-didecoxyhept-1-enoxymethoxymethylbenzene?
The canonical SMILES for 7,7-didecoxyhept-1-enoxymethoxymethylbenzene is CCCCCCCCCCOC(CCCCC=COCOCc1ccccc1)OCCCCCCCCCC.
What is the InChIKey of 7,7-didecoxyhept-1-enoxymethoxymethylbenzene?
The InChIKey is QJIDCHWFDVSGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O4/c1-3-5-7-9-11-13-16-24-30-38-35(39-31-25-17-14-12-10-8-6-4-2)28-22-15-18-23-29-36-33-37-32-34-26-20-19-21-27-34/h19-21,23,26-27,29,35H,3-18,22,24-25,28,30-33H2,1-2H3.
What are the key properties of 7,7-didecoxyhept-1-enoxymethoxymethylbenzene?
7,7-didecoxyhept-1-enoxymethoxymethylbenzene has a molecular weight of 546.88 g/mol, XLogP of 10.89, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-didecoxyhept-1-enoxymethoxymethylbenzene is sourced from PubChem (CID 162392443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).