1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene

C16H26O5 — CID 102462219

IUPAC1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene
SMILESCOCC1=C(C2=CCCCC2)C(OC)(OC)C1(OC)OC
InChIInChI=1S/C16H26O5/c1-17-11-13-14(12-9-7-6-8-10-12)16(20-4,21-5)15(13,18-2)19-3/h9H,6-8,10-11H2,1-5H3
InChIKeyJHNBRYVBYNKTRN-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.42
Rot. Bonds7

About 1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene

1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene (PubChem CID 102462219) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene.

Molecular Properties

Compound Name1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene
PubChem CID102462219
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene
SMILESCOCC1=C(C2=CCCCC2)C(OC)(OC)C1(OC)OC
InChIInChI=1S/C16H26O5/c1-17-11-13-14(12-9-7-6-8-10-12)16(20-4,21-5)15(13,18-2)19-3/h9H,6-8,10-11H2,1-5H3
InChIKeyJHNBRYVBYNKTRN-UHFFFAOYSA-N
XLogP2.42
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Carbon monoxide;[[7-(cyclopenten-1-yl)-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]hept-6-en-6-yl]-methoxymethylidene]chromium
CID 134884872
(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-1,3-dioxolan-4-yl]-4-methyl-3,6-dihydro-2H-pyran
CID 11162206
2,2,3,4-Tetramethoxy-1,7,8,9-tetrahydrobenzo[7]annulene
CID 70275099
(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
carbon monoxide;[[2-(3,4-dihydro-2H-pyran-6-yl)-3,3,4,4-tetramethoxycyclobuten-1-yl]-methoxymethylidene]chromium
CID 11752189
[[2-(3,4-dihydro-2H-pyran-6-yl)-3,3,4,4-tetramethoxycyclobuten-1-yl]-methoxymethylidene]chromium
CID 11752190
2,2,5,5,7-Pentamethoxybicyclo[4.2.0]octa-1(6),3-diene
CID 21761941
6-(Cyclohexen-1-yl)-7-(methoxymethyl)-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]hept-6-ene
CID 101202650
1-[3,3-Dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene
CID 101443189
1-[3,3-Dimethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclopentene
CID 101443191

Frequently Asked Questions

What is the IUPAC name of 1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene?
The IUPAC name of 1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene (CID 102462219) is 1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene.
What is the SMILES notation for 1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene?
The canonical SMILES for 1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene is COCC1=C(C2=CCCCC2)C(OC)(OC)C1(OC)OC.
What is the InChIKey of 1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene?
The InChIKey is JHNBRYVBYNKTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-17-11-13-14(12-9-7-6-8-10-12)16(20-4,21-5)15(13,18-2)19-3/h9H,6-8,10-11H2,1-5H3.
What are the key properties of 1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene?
1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene has a molecular weight of 298.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3,4,4-tetramethoxy-2-(methoxymethyl)cyclobuten-1-yl]cyclohexene is sourced from PubChem (CID 102462219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).