4-butoxycyclooctene

C12H22O — CID 154297017

IUPAC4-butoxycyclooctene
SMILESCCCCOC1CC=CCCCC1
InChIInChI=1S/C12H22O/c1-2-3-11-13-12-9-7-5-4-6-8-10-12/h5,7,12H,2-4,6,8-11H2,1H3
InChIKeySACXSLCBIGNRQN-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.69
Rot. Bonds4

About 4-butoxycyclooctene

4-butoxycyclooctene (PubChem CID 154297017) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-butoxycyclooctene.

Molecular Properties

Compound Name4-butoxycyclooctene
PubChem CID154297017
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-butoxycyclooctene
SMILESCCCCOC1CC=CCCCC1
InChIInChI=1S/C12H22O/c1-2-3-11-13-12-9-7-5-4-6-8-10-12/h5,7,12H,2-4,6,8-11H2,1H3
InChIKeySACXSLCBIGNRQN-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-butoxycyclooctene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-Epoxy-5,9-cyclododecadiene
CID 5357430
9R,10S-Epoxy-3Z,6Z-heneicosadiene
CID 11833742
9,10-Epoxy-1,5-cyclododecadiene
CID 6025413
9R,10S-Epoxy-6Z-heneicosene
CID 11809018
3S,4R-epoxy-6Z,9Z-heptadecadiene
CID 14681521
3R,4S-epoxy-6Z,9Z-heptadecadiene
CID 14681522
2-hept-6-enyl-3-[(2Z,5E)-octa-2,5-dienyl]oxirane
CID 177644771
(2R,3R)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
CID 162921617
(2R,3S)-2-hept-6-enyl-3-[(2Z,5Z)-octa-2,5-dienyl]oxirane
CID 163185194
5-Methoxy-cyclooctene
CID 5365282
(9S,10R)-9,10-Epoxy-3Z,6Z-heneicosadiene
CID 5367479
4-Methoxy dec-1-ene
CID 11829889

Frequently Asked Questions

What is the IUPAC name of 4-butoxycyclooctene?
The IUPAC name of 4-butoxycyclooctene (CID 154297017) is 4-butoxycyclooctene.
What is the SMILES notation for 4-butoxycyclooctene?
The canonical SMILES for 4-butoxycyclooctene is CCCCOC1CC=CCCCC1.
What is the InChIKey of 4-butoxycyclooctene?
The InChIKey is SACXSLCBIGNRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-2-3-11-13-12-9-7-5-4-6-8-10-12/h5,7,12H,2-4,6,8-11H2,1H3.
What are the key properties of 4-butoxycyclooctene?
4-butoxycyclooctene has a molecular weight of 182.31 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxycyclooctene is sourced from PubChem (CID 154297017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).