3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde

C18H26O5 — CID 135275397

IUPAC3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC(C)(C)C(=O)C(C)OC(C)(C)C
InChIInChI=1S/C18H26O5/c1-12(22-17(2,3)4)16(20)18(5,6)23-14-9-8-13(11-19)10-15(14)21-7/h8-12H,1-7H3
InChIKeyJYNSLRCJWPTLJA-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.44
Rot. Bonds7

About 3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde

3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde (PubChem CID 135275397) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde
PubChem CID135275397
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC(C)(C)C(=O)C(C)OC(C)(C)C
InChIInChI=1S/C18H26O5/c1-12(22-17(2,3)4)16(20)18(5,6)23-14-9-8-13(11-19)10-15(14)21-7/h8-12H,1-7H3
InChIKeyJYNSLRCJWPTLJA-UHFFFAOYSA-N
XLogP3.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-2-methoxyphenyl) (2S)-2-methoxypropanoate
CID 135271655
2-(4-formyl-2-methoxyphenoxy)-N-methylpropanamide
CID 43085549
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde
CID 129155644
2-(5-formyl-2-methoxyphenoxy)-N-methylpropanamide
CID 43085566
2-(4-formyl-2-methoxyphenoxy)-N-propan-2-ylpropanamide
CID 43084736
2-(4-formyl-2-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 43112243
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
N-ethyl-2-(5-formyl-2-methoxyphenoxy)propanamide
CID 43085567
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
2-(4-formyl-2-methoxyphenoxy)-N-(3-methoxypropyl)propanamide
CID 43112242
2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)propanamide
CID 43086535

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde?
The IUPAC name of 3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde (CID 135275397) is 3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde.
What is the SMILES notation for 3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde?
The canonical SMILES for 3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde is COc1cc(C=O)ccc1OC(C)(C)C(=O)C(C)OC(C)(C)C.
What is the InChIKey of 3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde?
The InChIKey is JYNSLRCJWPTLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-12(22-17(2,3)4)16(20)18(5,6)23-14-9-8-13(11-19)10-15(14)21-7/h8-12H,1-7H3.
What are the key properties of 3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde?
3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde has a molecular weight of 322.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-3-oxopentan-2-yl]oxybenzaldehyde is sourced from PubChem (CID 135275397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).