2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde

C14H20O2 — CID 155349963

IUPAC2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde
SMILESC=C1OC(C)(CC=O)C1CC1C=CCCC1
InChIInChI=1S/C14H20O2/c1-11-13(14(2,16-11)8-9-15)10-12-6-4-3-5-7-12/h4,6,9,12-13H,1,3,5,7-8,10H2,2H3
InChIKeyBYONXUOUXXMANL-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds4

About 2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde

2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde (PubChem CID 155349963) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde
PubChem CID155349963
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde
SMILESC=C1OC(C)(CC=O)C1CC1C=CCCC1
InChIInChI=1S/C14H20O2/c1-11-13(14(2,16-11)8-9-15)10-12-6-4-3-5-7-12/h4,6,9,12-13H,1,3,5,7-8,10H2,2H3
InChIKeyBYONXUOUXXMANL-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde?
The IUPAC name of 2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde (CID 155349963) is 2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde?
The canonical SMILES for 2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde is C=C1OC(C)(CC=O)C1CC1C=CCCC1.
What is the InChIKey of 2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde?
The InChIKey is BYONXUOUXXMANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-11-13(14(2,16-11)8-9-15)10-12-6-4-3-5-7-12/h4,6,9,12-13H,1,3,5,7-8,10H2,2H3.
What are the key properties of 2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde?
2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde has a molecular weight of 220.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohex-2-en-1-ylmethyl)-2-methyl-4-methylideneoxetan-2-yl]acetaldehyde is sourced from PubChem (CID 155349963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).