3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde

C16H26O2 — CID 87222611

IUPAC3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1(C(C)(C)C)C=C(C=O)C=C(C(C)(C)C)C1
InChIInChI=1S/C16H26O2/c1-14(2,3)13-8-12(11-17)9-16(10-13,18-7)15(4,5)6/h8-9,11H,10H2,1-7H3
InChIKeySMKZODHQDSUEKO-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.92
Rot. Bonds2

About 3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde

3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 87222611) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde
PubChem CID87222611
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde
SMILESCOC1(C(C)(C)C)C=C(C=O)C=C(C(C)(C)C)C1
InChIInChI=1S/C16H26O2/c1-14(2,3)13-8-12(11-17)9-16(10-13,18-7)15(4,5)6/h8-9,11H,10H2,1-7H3
InChIKeySMKZODHQDSUEKO-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde (CID 87222611) is 3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde is COC1(C(C)(C)C)C=C(C=O)C=C(C(C)(C)C)C1.
What is the InChIKey of 3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is SMKZODHQDSUEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-14(2,3)13-8-12(11-17)9-16(10-13,18-7)15(4,5)6/h8-9,11H,10H2,1-7H3.
What are the key properties of 3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde?
3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 250.38 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-3-methoxycyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 87222611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).