5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

C18H28O6 — CID 174155515

IUPAC5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.CCCCOc1cc(C=O)cc(C=O)c1
InChIInChI=1S/C12H14O3.C6H14O3/c1-2-3-4-15-12-6-10(8-13)5-11(7-12)9-14;1-2-6(3-7,4-8)5-9/h5-9H,2-4H2,1H3;7-9H,2-5H2,1H3
InChIKeyLDVIHEJWVZVSGJ-UHFFFAOYSA-N
MW340.42 g/mol
LogP1.85
Rot. Bonds10

About 5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol

5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 174155515) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
PubChem CID174155515
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)(CO)CO.CCCCOc1cc(C=O)cc(C=O)c1
InChIInChI=1S/C12H14O3.C6H14O3/c1-2-3-4-15-12-6-10(8-13)5-11(7-12)9-14;1-2-6(3-7,4-8)5-9/h5-9H,2-4H2,1H3;7-9H,2-5H2,1H3
InChIKeyLDVIHEJWVZVSGJ-UHFFFAOYSA-N
XLogP1.85
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3,5-didodecoxybenzaldehyde
CID 23127431
benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 170425148
3-butoxybenzaldehyde;ethane
CID 91380350
5-butoxypyridine-3-carbaldehyde
CID 89111461
ethanol;4-octadecoxybenzaldehyde
CID 158692714
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
3-(2-hydroxyethoxy)-5-methylbenzaldehyde
CID 170132633
3-bromo-5-butoxy-4-hydroxybenzaldehyde
CID 102132609
1,3,5-tributoxybenzene
CID 15933337
4-icosoxybenzaldehyde
CID 23127488
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263

Frequently Asked Questions

What is the IUPAC name of 5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol (CID 174155515) is 5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is CCC(CO)(CO)CO.CCCCOc1cc(C=O)cc(C=O)c1.
What is the InChIKey of 5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is LDVIHEJWVZVSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3.C6H14O3/c1-2-3-4-15-12-6-10(8-13)5-11(7-12)9-14;1-2-6(3-7,4-8)5-9/h5-9H,2-4H2,1H3;7-9H,2-5H2,1H3.
What are the key properties of 5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol?
5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 340.42 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxybenzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 174155515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).