4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde

C20H30O6 — CID 19893091

IUPAC4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC1(C(CCC(C)O)C(C)C)OCC(C)O1
InChIInChI=1S/C20H30O6/c1-13(2)17(8-6-14(3)22)20(24-12-15(4)25-20)26-18-9-7-16(11-21)10-19(18)23-5/h7,9-11,13-15,17,22H,6,8,12H2,1-5H3
InChIKeyGHFUAOJMIXVCEH-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.41
Rot. Bonds9

About 4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde

4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde (PubChem CID 19893091) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is 4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde
PubChem CID19893091
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC1(C(CCC(C)O)C(C)C)OCC(C)O1
InChIInChI=1S/C20H30O6/c1-13(2)17(8-6-14(3)22)20(24-12-15(4)25-20)26-18-9-7-16(11-21)10-19(18)23-5/h7,9-11,13-15,17,22H,6,8,12H2,1-5H3
InChIKeyGHFUAOJMIXVCEH-UHFFFAOYSA-N
XLogP3.41
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-2-methoxyphenyl) 5-hydroxy-2-propan-2-ylhexanoate
CID 19893099
(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate
CID 163765604
4-[(Z)-2-butan-2-yloxyethenoxy]-3-methoxybenzaldehyde
CID 153469234
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
4-(4-formyl-2-methoxyphenoxy)phosphanyloxy-3-methoxybenzaldehyde
CID 58610952
4-methoxy-3-(3-methylbutan-2-yloxy)benzaldehyde
CID 117051953
(4-formyl-2-methoxyphenyl) (2S)-2-methoxypropanoate
CID 135271655
4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde
CID 175267230
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde (CID 19893091) is 4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OC1(C(CCC(C)O)C(C)C)OCC(C)O1.
What is the InChIKey of 4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde?
The InChIKey is GHFUAOJMIXVCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-13(2)17(8-6-14(3)22)20(24-12-15(4)25-20)26-18-9-7-16(11-21)10-19(18)23-5/h7,9-11,13-15,17,22H,6,8,12H2,1-5H3.
What are the key properties of 4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde?
4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde has a molecular weight of 366.45 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(6-hydroxy-2-methylheptan-3-yl)-4-methyl-1,3-dioxolan-2-yl]oxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 19893091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).