12,12-diheptoxydodec-1-enoxymethoxymethylbenzene

C34H60O4 — CID 163205468

IUPAC12,12-diheptoxydodec-1-enoxymethoxymethylbenzene
SMILESCCCCCCCOC(CCCCCCCCCC=COCOCc1ccccc1)OCCCCCCC
InChIInChI=1S/C34H60O4/c1-3-5-7-15-23-29-37-34(38-30-24-16-8-6-4-2)27-21-14-12-10-9-11-13-17-22-28-35-32-36-31-33-25-19-18-20-26-33/h18-20,22,25-26,28,34H,3-17,21,23-24,27,29-32H2,1-2H3
InChIKeyQDZDVYGMBIWHRY-UHFFFAOYSA-N
MW532.85 g/mol
LogP10.50
Rot. Bonds29

About 12,12-diheptoxydodec-1-enoxymethoxymethylbenzene

12,12-diheptoxydodec-1-enoxymethoxymethylbenzene (PubChem CID 163205468) has the molecular formula C34H60O4 and a molecular weight of 532.85 g/mol. Its IUPAC name is 12,12-diheptoxydodec-1-enoxymethoxymethylbenzene.

Molecular Properties

Compound Name12,12-diheptoxydodec-1-enoxymethoxymethylbenzene
PubChem CID163205468
Molecular FormulaC34H60O4
Molecular Weight532.85 g/mol
Exact Mass532.45
IUPAC Name12,12-diheptoxydodec-1-enoxymethoxymethylbenzene
SMILESCCCCCCCOC(CCCCCCCCCC=COCOCc1ccccc1)OCCCCCCC
InChIInChI=1S/C34H60O4/c1-3-5-7-15-23-29-37-34(38-30-24-16-8-6-4-2)27-21-14-12-10-9-11-13-17-22-28-35-32-36-31-33-25-19-18-20-26-33/h18-20,22,25-26,28,34H,3-17,21,23-24,27,29-32H2,1-2H3
InChIKeyQDZDVYGMBIWHRY-UHFFFAOYSA-N
XLogP10.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.85
LogP ≤ 510.50
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

7,7-didecoxyhept-1-enoxymethoxymethylbenzene
CID 162392443
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 12,12-diheptoxydodec-1-enoxymethoxymethylbenzene?
The IUPAC name of 12,12-diheptoxydodec-1-enoxymethoxymethylbenzene (CID 163205468) is 12,12-diheptoxydodec-1-enoxymethoxymethylbenzene.
What is the SMILES notation for 12,12-diheptoxydodec-1-enoxymethoxymethylbenzene?
The canonical SMILES for 12,12-diheptoxydodec-1-enoxymethoxymethylbenzene is CCCCCCCOC(CCCCCCCCCC=COCOCc1ccccc1)OCCCCCCC.
What is the InChIKey of 12,12-diheptoxydodec-1-enoxymethoxymethylbenzene?
The InChIKey is QDZDVYGMBIWHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O4/c1-3-5-7-15-23-29-37-34(38-30-24-16-8-6-4-2)27-21-14-12-10-9-11-13-17-22-28-35-32-36-31-33-25-19-18-20-26-33/h18-20,22,25-26,28,34H,3-17,21,23-24,27,29-32H2,1-2H3.
What are the key properties of 12,12-diheptoxydodec-1-enoxymethoxymethylbenzene?
12,12-diheptoxydodec-1-enoxymethoxymethylbenzene has a molecular weight of 532.85 g/mol, XLogP of 10.50, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-diheptoxydodec-1-enoxymethoxymethylbenzene is sourced from PubChem (CID 163205468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).