2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane

C23H42O2 — CID 67908195

IUPAC2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
SMILESC=C1[C@@H](CCCCCCCCCCCC)[C@H]1CCOC1CCCCO1
InChIInChI=1S/C23H42O2/c1-3-4-5-6-7-8-9-10-11-12-15-21-20(2)22(21)17-19-25-23-16-13-14-18-24-23/h21-23H,2-19H2,1H3/t21-,22+,23?/m1/s1
InChIKeyIJIVAFNGVSBQSQ-AXWGZAFASA-N
MW350.59 g/mol
LogP7.03
Rot. Bonds15

About 2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane

2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane (PubChem CID 67908195) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is 2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane.

Molecular Properties

Compound Name2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
PubChem CID67908195
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
SMILESC=C1[C@@H](CCCCCCCCCCCC)[C@H]1CCOC1CCCCO1
InChIInChI=1S/C23H42O2/c1-3-4-5-6-7-8-9-10-11-12-15-21-20(2)22(21)17-19-25-23-16-13-14-18-24-23/h21-23H,2-19H2,1H3/t21-,22+,23?/m1/s1
InChIKeyIJIVAFNGVSBQSQ-AXWGZAFASA-N
XLogP7.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane?
The IUPAC name of 2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane (CID 67908195) is 2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane.
What is the SMILES notation for 2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane?
The canonical SMILES for 2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane is C=C1[C@@H](CCCCCCCCCCCC)[C@H]1CCOC1CCCCO1.
What is the InChIKey of 2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane?
The InChIKey is IJIVAFNGVSBQSQ-AXWGZAFASA-N. The full InChI is InChI=1S/C23H42O2/c1-3-4-5-6-7-8-9-10-11-12-15-21-20(2)22(21)17-19-25-23-16-13-14-18-24-23/h21-23H,2-19H2,1H3/t21-,22+,23?/m1/s1.
What are the key properties of 2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane?
2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane has a molecular weight of 350.59 g/mol, XLogP of 7.03, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2S)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane is sourced from PubChem (CID 67908195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).