3-(butoxymethyl)cyclohexene

C11H20O — CID 143541702

IUPAC3-(butoxymethyl)cyclohexene
SMILESCCCCOCC1C=CCCC1
InChIInChI=1S/C11H20O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h5,7,11H,2-4,6,8-10H2,1H3
InChIKeyLBOFUDBTXVNLOP-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.16
Rot. Bonds5

About 3-(butoxymethyl)cyclohexene

3-(butoxymethyl)cyclohexene (PubChem CID 143541702) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-(butoxymethyl)cyclohexene.

Molecular Properties

Compound Name3-(butoxymethyl)cyclohexene
PubChem CID143541702
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-(butoxymethyl)cyclohexene
SMILESCCCCOCC1C=CCCC1
InChIInChI=1S/C11H20O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h5,7,11H,2-4,6,8-10H2,1H3
InChIKeyLBOFUDBTXVNLOP-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.16
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 3-(butoxymethyl)cyclohexene 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

(3R)-3-hexylcyclohexene
CID 144775192
(3R)-3-[4-[(2-methylpropan-2-yl)oxy]butyl]cyclohexene
CID 134966711
(1Z)-3-ethylcyclooctene
CID 12870206
butoxycyclobutane
CID 54057236
(1R,2R,3R)-1,2-dibutoxy-3-(butoxymethyl)cyclohexane
CID 71267912
2-butoxyethoxycyclobutane
CID 150038799
3-(2,2-dimethylpropyl)cyclohexene
CID 19985552
3-(1-butoxy-2-iodoethoxy)cyclohexene
CID 10990946
ethyl 2-amino-3-cyclohex-2-en-1-ylpropanoate
CID 167715364
bis(cyclohept-2-en-1-ylmethyl) carbonate
CID 175027779
3-butyltellanylcyclohexene
CID 140746059
(3S)-3-nonylcyclopentene
CID 90814175

Frequently Asked Questions

What is the IUPAC name of 3-(butoxymethyl)cyclohexene?
The IUPAC name of 3-(butoxymethyl)cyclohexene (CID 143541702) is 3-(butoxymethyl)cyclohexene.
What is the SMILES notation for 3-(butoxymethyl)cyclohexene?
The canonical SMILES for 3-(butoxymethyl)cyclohexene is CCCCOCC1C=CCCC1.
What is the InChIKey of 3-(butoxymethyl)cyclohexene?
The InChIKey is LBOFUDBTXVNLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-2-3-9-12-10-11-7-5-4-6-8-11/h5,7,11H,2-4,6,8-10H2,1H3.
What are the key properties of 3-(butoxymethyl)cyclohexene?
3-(butoxymethyl)cyclohexene has a molecular weight of 168.28 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)cyclohexene is sourced from PubChem (CID 143541702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).