4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane

C16H28O2 — CID 143374513

IUPAC4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane
SMILESC=C(COCCCC)OCC1CCC2(C)CC2C1
InChIInChI=1S/C16H28O2/c1-4-5-8-17-11-13(2)18-12-14-6-7-16(3)10-15(16)9-14/h14-15H,2,4-12H2,1,3H3
InChIKeyWQVUWTHSIAZSTO-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.16
Rot. Bonds8

About 4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane

4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane (PubChem CID 143374513) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane
PubChem CID143374513
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane
SMILESC=C(COCCCC)OCC1CCC2(C)CC2C1
InChIInChI=1S/C16H28O2/c1-4-5-8-17-11-13(2)18-12-14-6-7-16(3)10-15(16)9-14/h14-15H,2,4-12H2,1,3H3
InChIKeyWQVUWTHSIAZSTO-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

acetaldehyde;4-(butoxymethyl)-1-methylbicyclo[4.1.0]heptane
CID 143295928
5-heptyl-1-methylbicyclo[5.1.0]octane
CID 143295924
2-ethylhexyl 6-methylbicyclo[4.1.0]heptane-3-carboxylate
CID 143295957
[2-methyl-5-(6-methyl-3-bicyclo[4.1.0]heptanyl)-2-[(6-methyl-3-bicyclo[4.1.0]heptanyl)methoxymethyl]pentyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374677
(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate
CID 58980578
3-butoxyprop-1-en-2-olate
CID 150634634
1-[2-(2-methylprop-2-enoxy)ethoxy]butane
CID 87922728
N-[2-(butoxymethyl)prop-2-enyl]cyclopropanamine
CID 103074641
[(4S,5S)-5-(butoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 70948147
butyl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073779
2-butoxyethanethioamide
CID 43267695
1-[2-(heptoxymethyl)prop-2-enoxy]heptane
CID 138543680

Frequently Asked Questions

What is the IUPAC name of 4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane?
The IUPAC name of 4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane (CID 143374513) is 4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane.
What is the SMILES notation for 4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane?
The canonical SMILES for 4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane is C=C(COCCCC)OCC1CCC2(C)CC2C1.
What is the InChIKey of 4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane?
The InChIKey is WQVUWTHSIAZSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-4-5-8-17-11-13(2)18-12-14-6-7-16(3)10-15(16)9-14/h14-15H,2,4-12H2,1,3H3.
What are the key properties of 4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane?
4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane has a molecular weight of 252.40 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxyprop-1-en-2-yloxymethyl)-1-methylbicyclo[4.1.0]heptane is sourced from PubChem (CID 143374513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).