2-(phenylmethoxymethoxy)dodec-2-enal

C20H30O3 — CID 166757556

IUPAC2-(phenylmethoxymethoxy)dodec-2-enal
SMILESCCCCCCCCCC=C(C=O)OCOCc1ccccc1
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-12-15-20(16-21)23-18-22-17-19-13-10-9-11-14-19/h9-11,13-16H,2-8,12,17-18H2,1H3
InChIKeyVQTLUDCNMFHAIK-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.40
Rot. Bonds14

About 2-(phenylmethoxymethoxy)dodec-2-enal

2-(phenylmethoxymethoxy)dodec-2-enal (PubChem CID 166757556) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-(phenylmethoxymethoxy)dodec-2-enal.

Molecular Properties

Compound Name2-(phenylmethoxymethoxy)dodec-2-enal
PubChem CID166757556
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name2-(phenylmethoxymethoxy)dodec-2-enal
SMILESCCCCCCCCCC=C(C=O)OCOCc1ccccc1
InChIInChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-12-15-20(16-21)23-18-22-17-19-13-10-9-11-14-19/h9-11,13-16H,2-8,12,17-18H2,1H3
InChIKeyVQTLUDCNMFHAIK-UHFFFAOYSA-N
XLogP5.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(phenylmethoxymethoxy)non-2-enal
CID 166757305
2-(ethoxymethoxy)tridec-2-enal
CID 166757844
2-(octoxymethoxy)non-2-enal
CID 166758206
(E)-2-(octoxymethoxy)oct-2-enal
CID 166757977
2-(pentoxymethoxy)tetradec-2-enal
CID 166758012
2-(nonoxymethoxy)hept-2-enal
CID 166758220
2-(methoxymethoxy)non-2-enal
CID 166757436
benzyl 2-methylhenicos-2-enoate
CID 174383758
2-(nonoxymethoxy)hex-2-enal
CID 166758276
benzyl 2-methyloct-2-enoate
CID 154247203
(E)-2-benzyloct-2-enal
CID 23267291
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxymethoxy)dodec-2-enal?
The IUPAC name of 2-(phenylmethoxymethoxy)dodec-2-enal (CID 166757556) is 2-(phenylmethoxymethoxy)dodec-2-enal.
What is the SMILES notation for 2-(phenylmethoxymethoxy)dodec-2-enal?
The canonical SMILES for 2-(phenylmethoxymethoxy)dodec-2-enal is CCCCCCCCCC=C(C=O)OCOCc1ccccc1.
What is the InChIKey of 2-(phenylmethoxymethoxy)dodec-2-enal?
The InChIKey is VQTLUDCNMFHAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-12-15-20(16-21)23-18-22-17-19-13-10-9-11-14-19/h9-11,13-16H,2-8,12,17-18H2,1H3.
What are the key properties of 2-(phenylmethoxymethoxy)dodec-2-enal?
2-(phenylmethoxymethoxy)dodec-2-enal has a molecular weight of 318.46 g/mol, XLogP of 5.40, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxymethoxy)dodec-2-enal is sourced from PubChem (CID 166757556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).