[(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene

C19H28O — CID 11601516

IUPAC[(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene
SMILES[2H]/C(=C/C/C=C(/[2H])CCOCc1ccccc1)CCCCC
InChIInChI=1S/C19H28O/c1-2-3-4-5-6-7-8-9-10-14-17-20-18-19-15-12-11-13-16-19/h6-7,9-13,15-16H,2-5,8,14,17-18H2,1H3/b7-6-,10-9-/i6D,10D
InChIKeyAYSVJROHTGOXMQ-OJSVEQJYSA-N
MW274.44 g/mol
LogP5.68
Rot. Bonds11

About [(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene

[(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene (PubChem CID 11601516) has the molecular formula C19H28O and a molecular weight of 274.44 g/mol. Its IUPAC name is [(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene.

Molecular Properties

Compound Name[(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene
PubChem CID11601516
Molecular FormulaC19H28O
Molecular Weight274.44 g/mol
Exact Mass274.23
IUPAC Name[(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene
SMILES[2H]/C(=C/C/C=C(/[2H])CCOCc1ccccc1)CCCCC
InChIInChI=1S/C19H28O/c1-2-3-4-5-6-7-8-9-10-14-17-20-18-19-15-12-11-13-16-19/h6-7,9-13,15-16H,2-5,8,14,17-18H2,1H3/b7-6-,10-9-/i6D,10D
InChIKeyAYSVJROHTGOXMQ-OJSVEQJYSA-N
XLogP5.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
undec-4-enoxymethylbenzene
CID 158781580
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
azane;hexoxymethylbenzene
CID 174805489
butoxymethylbenzene;ethane
CID 145341806
formaldehyde;octoxymethylbenzene;tungsten
CID 173433681
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
lithium;butoxymethylbenzene;hydride
CID 175482454
[(Z)-pent-3-enoxy]methylbenzene
CID 13428364

Frequently Asked Questions

What is the IUPAC name of [(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene?
The IUPAC name of [(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene (CID 11601516) is [(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene.
What is the SMILES notation for [(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene?
The canonical SMILES for [(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene is [2H]/C(=C/C/C=C(/[2H])CCOCc1ccccc1)CCCCC.
What is the InChIKey of [(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene?
The InChIKey is AYSVJROHTGOXMQ-OJSVEQJYSA-N. The full InChI is InChI=1S/C19H28O/c1-2-3-4-5-6-7-8-9-10-14-17-20-18-19-15-12-11-13-16-19/h6-7,9-13,15-16H,2-5,8,14,17-18H2,1H3/b7-6-,10-9-/i6D,10D.
What are the key properties of [(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene?
[(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene has a molecular weight of 274.44 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,6Z)-3,7-dideuteriododeca-3,6-dienoxy]methylbenzene is sourced from PubChem (CID 11601516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).