2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde

C15H24O2 — CID 130462295

IUPAC2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCOC1=C(C=O)CC(C(C)(C)C)C=C1
InChIInChI=1S/C15H24O2/c1-5-6-9-17-14-8-7-13(15(2,3)4)10-12(14)11-16/h7-8,11,13H,5-6,9-10H2,1-4H3
InChIKeyIANIOTWKCSIJTR-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.88
Rot. Bonds5

About 2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde

2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 130462295) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID130462295
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCOC1=C(C=O)CC(C(C)(C)C)C=C1
InChIInChI=1S/C15H24O2/c1-5-6-9-17-14-8-7-13(15(2,3)4)10-12(14)11-16/h7-8,11,13H,5-6,9-10H2,1-4H3
InChIKeyIANIOTWKCSIJTR-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-methoxy-4,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
CID 162847541
(5R,6S)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 101247898
2-(4-Methoxy-1,5-dimethylcyclohexa-2,4-dien-1-yl)acetaldehyde
CID 121223692
6-Methoxy-3-(2-methylbut-3-en-2-yl)-4-oxocyclohexa-1,5-diene-1-carbaldehyde
CID 135019040
6-Methoxy-1,2,2-trimethyl-8-oxospiro[2.5]octa-4,6-diene-5-carbaldehyde
CID 135040167
4-Methoxy-1,5-di(propan-2-yl)cyclohexa-2,4-diene-1-carbaldehyde
CID 88209269
2-[(E)-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]methyl]-3-methylcyclobutane-1-carbaldehyde
CID 89228936
2-[(2E)-2-[(3Z)-3-ethylidene-6-oxopyran-2-ylidene]ethyl]-4-methylpentanal
CID 89416536
4-Methyl-2-prop-2-enoxycyclohexa-1,3-diene-1-carbaldehyde
CID 90806246
2-[(4-Ethoxycyclohexa-2,4-dien-1-yl)methyl]-3-methylbut-2-enal
CID 91107633
3-(4-Ethoxycyclohexa-2,4-dien-1-yl)propanal
CID 91547732
(5S,6R)-5-acetyl-6-[(Z)-2-ethoxyethenyl]-5-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 11379312

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde (CID 130462295) is 2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde is CCCCOC1=C(C=O)CC(C(C)(C)C)C=C1.
What is the InChIKey of 2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is IANIOTWKCSIJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-5-6-9-17-14-8-7-13(15(2,3)4)10-12(14)11-16/h7-8,11,13H,5-6,9-10H2,1-4H3.
What are the key properties of 2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde?
2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 236.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-tert-butylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 130462295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).