(1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane

C20H39O3P — CID 144560644

IUPAC(1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane
SMILESC1CCCC1.C=C(PC)C(=O)OC(CC(C)C)OC1CCC1.CC
InChIInChI=1S/C13H23O3P.C5H10.C2H6/c1-9(2)8-12(15-11-6-5-7-11)16-13(14)10(3)17-4;1-2-4-5-3-1;1-2/h9,11-12,17H,3,5-8H2,1-2,4H3;1-5H2;1-2H3
InChIKeyJINKQAYSKCOOKI-UHFFFAOYSA-N
MW358.50 g/mol
LogP6.27
Rot. Bonds7

About (1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane

(1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane (PubChem CID 144560644) has the molecular formula C20H39O3P and a molecular weight of 358.50 g/mol. Its IUPAC name is (1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane.

Molecular Properties

Compound Name(1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane
PubChem CID144560644
Molecular FormulaC20H39O3P
Molecular Weight358.50 g/mol
Exact Mass358.26
IUPAC Name(1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane
SMILESC1CCCC1.C=C(PC)C(=O)OC(CC(C)C)OC1CCC1.CC
InChIInChI=1S/C13H23O3P.C5H10.C2H6/c1-9(2)8-12(15-11-6-5-7-11)16-13(14)10(3)17-4;1-2-4-5-3-1;1-2/h9,11-12,17H,3,5-8H2,1-2,4H3;1-5H2;1-2H3
InChIKeyJINKQAYSKCOOKI-UHFFFAOYSA-N
XLogP6.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.50
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1-cyclohexyloxy-3-methylbutyl) 2-methyl-2-propylpentanoate
CID 123853754
3-cyclohexyloxy-2-hydroxy-5-methylhexanamide
CID 134349565
methyl 4,4-dicyclopentyloxy-2-methylidenebutanoate
CID 137404848
1-cyclopentyloxyethyl 2-methylprop-2-enoate
CID 68973043
cycloheptyl (2R)-2-amino-4-methylpentanoate
CID 78976122
N-(1-amino-4-methylpentan-2-yl)-2-cycloheptyloxypropanamide;hydrochloride
CID 119587975
[cyclohexyl(cyclohexyloxy)methyl] 2-methylprop-2-enoate
CID 118200324
(1-cyclohexyloxy-3,3-dimethylbutyl) 2-tert-butyl-2,4-dimethylpentanoate
CID 144560546
1-cyclohexyloxyethyl acetate
CID 58944366
(2S)-2-(2-cycloheptyloxypropanoylamino)-4-methylpentanoic acid
CID 119360863
ethane;propan-2-yloxycyclobutane;propan-2-yloxycyclohexane;propan-2-yloxycyclopropane
CID 158392294
2,2-dicyclohexyloxyethyl prop-2-enoate
CID 57291366

Frequently Asked Questions

What is the IUPAC name of (1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane?
The IUPAC name of (1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane (CID 144560644) is (1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane.
What is the SMILES notation for (1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane?
The canonical SMILES for (1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane is C1CCCC1.C=C(PC)C(=O)OC(CC(C)C)OC1CCC1.CC.
What is the InChIKey of (1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane?
The InChIKey is JINKQAYSKCOOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O3P.C5H10.C2H6/c1-9(2)8-12(15-11-6-5-7-11)16-13(14)10(3)17-4;1-2-4-5-3-1;1-2/h9,11-12,17H,3,5-8H2,1-2,4H3;1-5H2;1-2H3.
What are the key properties of (1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane?
(1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane has a molecular weight of 358.50 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclobutyloxy-3-methylbutyl) 2-methylphosphanylprop-2-enoate;cyclopentane;ethane is sourced from PubChem (CID 144560644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).