5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde

C14H22O3 — CID 89146282

IUPAC5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)COC1C=C(OC(C)C)C=C(C=O)C1
InChIInChI=1S/C14H22O3/c1-10(2)9-16-13-5-12(8-15)6-14(7-13)17-11(3)4/h6-8,10-11,13H,5,9H2,1-4H3
InChIKeyYYIBRSMPHBLIHU-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.87
Rot. Bonds6

About 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde

5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 89146282) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID89146282
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCC(C)COC1C=C(OC(C)C)C=C(C=O)C1
InChIInChI=1S/C14H22O3/c1-10(2)9-16-13-5-12(8-15)6-14(7-13)17-11(3)4/h6-8,10-11,13H,5,9H2,1-4H3
InChIKeyYYIBRSMPHBLIHU-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pyrenocine D
CID 10488565
5-Fluoro-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 22037427
5-Fluoro-3,5-dimethoxycyclohexa-1,3-diene-1-carbaldehyde
CID 140580496
(E)-4-methoxy-6-methyl-2-prop-1-en-2-ylhept-2-enal
CID 10488132
Methyl 6-(2-methoxyethylidene)-2-methyl-3,6-dihydro-2h-pyran-4-carboxylate
CID 145721524
Ethyl 2-methyl-6-pentylidene-3,6-dihydro-2h-pyran-4-carboxylate
CID 145721530
2-(4-Methoxy-2-methyl-6-oxopyran-3-yl)but-2-enal
CID 85157426
4-Butoxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
CID 17970147
4-Ethoxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
CID 57772206
1-[3-[(Z)-3-methylpent-3-enoxy]-5-propoxycyclohexa-1,3-dien-1-yl]propan-1-one
CID 71069820
3,5-Dimethoxy-4-pentan-3-yloxycyclohexa-1,5-diene-1-carbaldehyde
CID 89218213
2-Methoxycyclohexa-1,3-diene-1,3-dicarbaldehyde
CID 89272165

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde (CID 89146282) is 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde is CC(C)COC1C=C(OC(C)C)C=C(C=O)C1.
What is the InChIKey of 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is YYIBRSMPHBLIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(2)9-16-13-5-12(8-15)6-14(7-13)17-11(3)4/h6-8,10-11,13H,5,9H2,1-4H3.
What are the key properties of 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?
5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 238.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropoxy)-3-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 89146282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).