3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde

C14H22O2 — CID 89359092

IUPAC3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCC1=C(OC(C)C)CCC(C=O)=C1
InChIInChI=1S/C14H22O2/c1-4-5-6-13-9-12(10-15)7-8-14(13)16-11(2)3/h9-11H,4-8H2,1-3H3
InChIKeyQCIZVIFVONUVRK-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.77
Rot. Bonds6

About 3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde

3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 89359092) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID89359092
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCCCCC1=C(OC(C)C)CCC(C=O)=C1
InChIInChI=1S/C14H22O2/c1-4-5-6-13-9-12(10-15)7-8-14(13)16-11(2)3/h9-11H,4-8H2,1-3H3
InChIKeyQCIZVIFVONUVRK-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.77
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-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde (CID 89359092) is 3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde is CCCCC1=C(OC(C)C)CCC(C=O)=C1.
What is the InChIKey of 3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is QCIZVIFVONUVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-5-6-13-9-12(10-15)7-8-14(13)16-11(2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde?
3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 222.33 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-propan-2-yloxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 89359092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).