3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde

C39H52O14 — CID 160989703

IUPAC3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde
SMILESCCCOCCOCCOCCOc1cc(C=O)ccc1O.O=Cc1ccc(O)c(OCCOCCCCCOCCOc2cc(C=O)ccc2O)c1
InChIInChI=1S/C23H28O8.C16H24O6/c24-16-18-4-6-20(26)22(14-18)30-12-10-28-8-2-1-3-9-29-11-13-31-23-15-19(17-25)5-7-21(23)27;1-2-5-19-6-7-20-8-9-21-10-11-22-16-12-14(13-17)3-4-15(16)18/h4-7,14-17,26-27H,1-3,8-13H2;3-4,12-13,18H,2,5-11H2,1H3
InChIKeyTULOOEZRQKRBNJ-UHFFFAOYSA-N
MW744.83 g/mol
LogP5.43
Rot. Bonds29

About 3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde

3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde (PubChem CID 160989703) has the molecular formula C39H52O14 and a molecular weight of 744.83 g/mol. Its IUPAC name is 3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde
PubChem CID160989703
Molecular FormulaC39H52O14
Molecular Weight744.83 g/mol
Exact Mass744.34
IUPAC Name3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde
SMILESCCCOCCOCCOCCOc1cc(C=O)ccc1O.O=Cc1ccc(O)c(OCCOCCCCCOCCOc2cc(C=O)ccc2O)c1
InChIInChI=1S/C23H28O8.C16H24O6/c24-16-18-4-6-20(26)22(14-18)30-12-10-28-8-2-1-3-9-29-11-13-31-23-15-19(17-25)5-7-21(23)27;1-2-5-19-6-7-20-8-9-21-10-11-22-16-12-14(13-17)3-4-15(16)18/h4-7,14-17,26-27H,1-3,8-13H2;3-4,12-13,18H,2,5-11H2,1H3
InChIKeyTULOOEZRQKRBNJ-UHFFFAOYSA-N
XLogP5.43
TPSA185.74 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde
CID 160989704
3-hydroxy-4-octoxybenzaldehyde
CID 59691799
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-(2-dodecoxyethoxy)-2-hydroxybenzaldehyde
CID 10291540
3-butoxy-4-methylbenzaldehyde
CID 91636264
2-[2-(2-methoxyethoxy)ethoxy]terephthalaldehyde
CID 175893461
4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid
CID 139791563
CID 130345281
CID 130345281
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde?
The IUPAC name of 3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde (CID 160989703) is 3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde.
What is the SMILES notation for 3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde?
The canonical SMILES for 3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde is CCCOCCOCCOCCOc1cc(C=O)ccc1O.O=Cc1ccc(O)c(OCCOCCCCCOCCOc2cc(C=O)ccc2O)c1.
What is the InChIKey of 3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde?
The InChIKey is TULOOEZRQKRBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8.C16H24O6/c24-16-18-4-6-20(26)22(14-18)30-12-10-28-8-2-1-3-9-29-11-13-31-23-15-19(17-25)5-7-21(23)27;1-2-5-19-6-7-20-8-9-21-10-11-22-16-12-14(13-17)3-4-15(16)18/h4-7,14-17,26-27H,1-3,8-13H2;3-4,12-13,18H,2,5-11H2,1H3.
What are the key properties of 3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde?
3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde has a molecular weight of 744.83 g/mol, XLogP of 5.43, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[2-(5-formyl-2-hydroxyphenoxy)ethoxy]pentoxy]ethoxy]-4-hydroxybenzaldehyde;4-hydroxy-3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]benzaldehyde is sourced from PubChem (CID 160989703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).