(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid

C15H26O4 — CID 20658002

IUPAC(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
SMILESC=CCC(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H26O4/c1-7-8-11(14(18)19-15(4,5)6)12(13(16)17)9-10(2)3/h7,10-12H,1,8-9H2,2-6H3,(H,16,17)/t11?,12-/m1/s1
InChIKeyXPLYHCXPMSYODR-PIJUOVFKSA-N
MW270.37 g/mol
LogP3.27
Rot. Bonds7

About (2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid

(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid (PubChem CID 20658002) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid.

Molecular Properties

Compound Name(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
PubChem CID20658002
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
SMILESC=CCC(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C15H26O4/c1-7-8-11(14(18)19-15(4,5)6)12(13(16)17)9-10(2)3/h7,10-12H,1,8-9H2,2-6H3,(H,16,17)/t11?,12-/m1/s1
InChIKeyXPLYHCXPMSYODR-PIJUOVFKSA-N
XLogP3.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90080059
2-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-4-enoic acid
CID 87779163
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
tert-butyl (2R,3S)-2-(2-methylpropyl)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate
CID 11151950
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
(2S)-2-[(1S)-1-aminoethyl]pent-4-enoic acid
CID 10866451
tert-butyl 2-aminopent-4-enoate;hydrochloride
CID 139035813
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enylbutanedioic acid
CID 18341300
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid?
The IUPAC name of (2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid (CID 20658002) is (2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid.
What is the SMILES notation for (2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid?
The canonical SMILES for (2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid is C=CCC(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid?
The InChIKey is XPLYHCXPMSYODR-PIJUOVFKSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-8-11(14(18)19-15(4,5)6)12(13(16)17)9-10(2)3/h7,10-12H,1,8-9H2,2-6H3,(H,16,17)/t11?,12-/m1/s1.
What are the key properties of (2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid?
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid has a molecular weight of 270.37 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid is sourced from PubChem (CID 20658002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).