ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde

C17H28O4 — CID 142910715

IUPACethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde
SMILESCC.COCOCCc1cc(OC)c(C=O)cc1C(C)C
InChIInChI=1S/C15H22O4.C2H6/c1-11(2)14-7-13(9-16)15(18-4)8-12(14)5-6-19-10-17-3;1-2/h7-9,11H,5-6,10H2,1-4H3;1-2H3
InChIKeyQBLMPTVBOLKFOK-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.82
Rot. Bonds8

About ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde

ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde (PubChem CID 142910715) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde.

Molecular Properties

Compound Nameethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde
PubChem CID142910715
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Nameethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde
SMILESCC.COCOCCc1cc(OC)c(C=O)cc1C(C)C
InChIInChI=1S/C15H22O4.C2H6/c1-11(2)14-7-13(9-16)15(18-4)8-12(14)5-6-19-10-17-3;1-2/h7-9,11H,5-6,10H2,1-4H3;1-2H3
InChIKeyQBLMPTVBOLKFOK-UHFFFAOYSA-N
XLogP3.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methoxy-4-propan-2-ylbenzaldehyde
CID 59598753
2-methoxy-4-(methoxymethoxy)-5-[(2S)-3-methylbut-3-en-2-yl]benzaldehyde
CID 46211424
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
4-(fluoromethyl)-2,5-dimethoxybenzaldehyde
CID 84668094
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007
2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde
CID 44719533
4-[2-(dimethylamino)ethyl]-2,5-dimethoxybenzaldehyde
CID 141409566
4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
CID 117317867
5-[1-(diethylamino)ethyl]-2-methoxybenzaldehyde
CID 105496652
1-chloro-2-ethyl-4-methoxy-5-propan-2-ylbenzene;ethane
CID 145466596
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
5-chloro-3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 104665527

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde?
The IUPAC name of ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde (CID 142910715) is ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde.
What is the SMILES notation for ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde?
The canonical SMILES for ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde is CC.COCOCCc1cc(OC)c(C=O)cc1C(C)C.
What is the InChIKey of ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde?
The InChIKey is QBLMPTVBOLKFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4.C2H6/c1-11(2)14-7-13(9-16)15(18-4)8-12(14)5-6-19-10-17-3;1-2/h7-9,11H,5-6,10H2,1-4H3;1-2H3.
What are the key properties of ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde?
ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde has a molecular weight of 296.41 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-4-[2-(methoxymethoxy)ethyl]-5-propan-2-ylbenzaldehyde is sourced from PubChem (CID 142910715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).