4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde

C16H22O6 — CID 175557273

IUPAC4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC(C=O)C(O)CCCCCO
InChIInChI=1S/C16H22O6/c1-21-15-9-12(10-18)6-7-14(15)22-16(11-19)13(20)5-3-2-4-8-17/h6-7,9-11,13,16-17,20H,2-5,8H2,1H3
InChIKeyPSRBOIFBXNLJJO-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.37
Rot. Bonds11

About 4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde

4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde (PubChem CID 175557273) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde
PubChem CID175557273
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC(C=O)C(O)CCCCCO
InChIInChI=1S/C16H22O6/c1-21-15-9-12(10-18)6-7-14(15)22-16(11-19)13(20)5-3-2-4-8-17/h6-7,9-11,13,16-17,20H,2-5,8H2,1H3
InChIKeyPSRBOIFBXNLJJO-UHFFFAOYSA-N
XLogP1.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.37
H-Bond Donors ≤ 52
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

4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde
CID 175050526
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde
CID 175267230
(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate
CID 163765604
4-(2-hydroxyethylamino)oxy-3-methoxybenzaldehyde
CID 91472552
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
4-[[4-(hydroxymethyl)phenyl]methoxy]-3-methoxybenzaldehyde
CID 115969367
3-(2,3-dihydroxypropoxy)-4-methoxybenzaldehyde
CID 82849933
2-(4-formyl-2-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 43112243

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde?
The IUPAC name of 4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde (CID 175557273) is 4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde?
The canonical SMILES for 4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OC(C=O)C(O)CCCCCO.
What is the InChIKey of 4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde?
The InChIKey is PSRBOIFBXNLJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-21-15-9-12(10-18)6-7-14(15)22-16(11-19)13(20)5-3-2-4-8-17/h6-7,9-11,13,16-17,20H,2-5,8H2,1H3.
What are the key properties of 4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde?
4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde has a molecular weight of 310.35 g/mol, XLogP of 1.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde is sourced from PubChem (CID 175557273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).