1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane

C19H30O2 — CID 165380089

IUPAC1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane
SMILESCC(C)OCC#CC12CC(CC3CC(OC(C)C)C3)(C1)C2
InChIInChI=1S/C19H30O2/c1-14(2)20-7-5-6-18-11-19(12-18,13-18)10-16-8-17(9-16)21-15(3)4/h14-17H,7-13H2,1-4H3
InChIKeyVIGNPYBUDQWWCV-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.18
Rot. Bonds6

About 1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane

1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane (PubChem CID 165380089) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane.

Molecular Properties

Compound Name1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane
PubChem CID165380089
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane
SMILESCC(C)OCC#CC12CC(CC3CC(OC(C)C)C3)(C1)C2
InChIInChI=1S/C19H30O2/c1-14(2)20-7-5-6-18-11-19(12-18,13-18)10-16-8-17(9-16)21-15(3)4/h14-17H,7-13H2,1-4H3
InChIKeyVIGNPYBUDQWWCV-UHFFFAOYSA-N
XLogP4.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane?
The IUPAC name of 1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane (CID 165380089) is 1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane.
What is the SMILES notation for 1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane?
The canonical SMILES for 1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane is CC(C)OCC#CC12CC(CC3CC(OC(C)C)C3)(C1)C2.
What is the InChIKey of 1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane?
The InChIKey is VIGNPYBUDQWWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2/c1-14(2)20-7-5-6-18-11-19(12-18,13-18)10-16-8-17(9-16)21-15(3)4/h14-17H,7-13H2,1-4H3.
What are the key properties of 1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane?
1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane has a molecular weight of 290.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-yloxycyclobutyl)methyl]-3-(3-propan-2-yloxyprop-1-ynyl)bicyclo[1.1.1]pentane is sourced from PubChem (CID 165380089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).