[4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate

C15H22O3 — CID 54181811

IUPAC[4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate
SMILESC#CCOCC1CCC(COC(=O)C2CC2)CC1
InChIInChI=1S/C15H22O3/c1-2-9-17-10-12-3-5-13(6-4-12)11-18-15(16)14-7-8-14/h1,12-14H,3-11H2
InChIKeyPCINGDQWGFJJFL-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.40
Rot. Bonds6

About [4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate

[4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate (PubChem CID 54181811) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate
PubChem CID54181811
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate
SMILESC#CCOCC1CCC(COC(=O)C2CC2)CC1
InChIInChI=1S/C15H22O3/c1-2-9-17-10-12-3-5-13(6-4-12)11-18-15(16)14-7-8-14/h1,12-14H,3-11H2
InChIKeyPCINGDQWGFJJFL-UHFFFAOYSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methoxycyclohexyl)methoxymethyl]cyclohexyl]methanol;(4-methoxycyclohexyl)methyl 4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 161126318
cyclohexylmethyl cyclopropanecarboxylate
CID 534303
cyclopentylmethyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 79525664
prop-2-ynyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 164579703
oxan-4-ylmethyl oxane-4-carboxylate
CID 67654592
piperidin-4-ylmethyl piperidine-4-carboxylate
CID 162440838
[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
[(3R)-pyrrolidin-3-yl]methyl cyclopropanecarboxylate
CID 86319695
piperidin-3-ylmethyl cyclopropanecarboxylate
CID 56829549
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
cis-oxan-4-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323850

Frequently Asked Questions

What is the IUPAC name of [4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate?
The IUPAC name of [4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate (CID 54181811) is [4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate.
What is the SMILES notation for [4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate?
The canonical SMILES for [4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate is C#CCOCC1CCC(COC(=O)C2CC2)CC1.
What is the InChIKey of [4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate?
The InChIKey is PCINGDQWGFJJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-9-17-10-12-3-5-13(6-4-12)11-18-15(16)14-7-8-14/h1,12-14H,3-11H2.
What are the key properties of [4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate?
[4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(prop-2-ynoxymethyl)cyclohexyl]methyl cyclopropanecarboxylate is sourced from PubChem (CID 54181811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).