1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene

C14H22O3 — CID 101443189

IUPAC1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene
SMILESCOCC1=C(C2=CCCCC2)CC1(OC)OC
InChIInChI=1S/C14H22O3/c1-15-10-13-12(9-14(13,16-2)17-3)11-7-5-4-6-8-11/h7H,4-6,8-10H2,1-3H3
InChIKeyWGUAKDFIVORNKJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.82
Rot. Bonds5

About 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene

1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene (PubChem CID 101443189) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene.

Molecular Properties

Compound Name1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene
PubChem CID101443189
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene
SMILESCOCC1=C(C2=CCCCC2)CC1(OC)OC
InChIInChI=1S/C14H22O3/c1-15-10-13-12(9-14(13,16-2)17-3)11-7-5-4-6-8-11/h7H,4-6,8-10H2,1-3H3
InChIKeyWGUAKDFIVORNKJ-UHFFFAOYSA-N
XLogP2.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(Dimethoxymethyl)-2-(3-methylbuta-1,2-dienyl)cyclohexene
CID 71475934
1-(1-Methoxymethoxyethyl)cyclohexene
CID 542494
3-heptyl-5-methoxy-2-[(Z)-3-(methoxymethyl)hept-3-enyl]cyclohexa-1,3-diene
CID 142283009
1,1-Dimethoxy-4,5,6,7-tetrahydroindene
CID 150149680
1-(1,1-Dimethoxydecyl)cyclohexene
CID 152107682
(4Z)-1-(1-methoxyethyl)-3-methylidene-4-pentan-2-ylidenecyclohexene
CID 165407756
3-methyl-5-methylidene-6-octyl-2H-pyran
CID 10082301
(6S)-6-(ethoxymethoxy)-1-[(6S)-6-(ethoxymethoxy)cyclohexen-1-yl]cyclohexene
CID 10638715
(6R)-6-(ethoxymethoxy)-1-[(6S)-6-(ethoxymethoxy)cyclohexen-1-yl]cyclohexene
CID 10757345
1-(1,1-Dimethoxyethyl)cyclohexene
CID 12809636
1-{[(2-Methoxypropan-2-yl)oxy]methyl}cyclohex-1-ene
CID 13952653
2,2,5,5,7-Pentamethoxybicyclo[4.2.0]octa-1(6),3-diene
CID 21761941

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene?
The IUPAC name of 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene (CID 101443189) is 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene.
What is the SMILES notation for 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene?
The canonical SMILES for 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene is COCC1=C(C2=CCCCC2)CC1(OC)OC.
What is the InChIKey of 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene?
The InChIKey is WGUAKDFIVORNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-15-10-13-12(9-14(13,16-2)17-3)11-7-5-4-6-8-11/h7H,4-6,8-10H2,1-3H3.
What are the key properties of 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene?
1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene has a molecular weight of 238.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene is sourced from PubChem (CID 101443189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).