[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate

C15H26O2 — CID 87232659

IUPAC[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate
SMILESC=C(C)[C@H](CC=C(C)C)COC(=O)[C@H](C)CC
InChIInChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h8,13-14H,4,7,9-10H2,1-3,5-6H3/t13-,14-/m1/s1
InChIKeyWBUQEUATHWMFQO-ZIAGYGMSSA-N
MW238.37 g/mol
LogP4.12
Rot. Bonds7

About [(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate

[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate (PubChem CID 87232659) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate
PubChem CID87232659
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate
SMILESC=C(C)[C@H](CC=C(C)C)COC(=O)[C@H](C)CC
InChIInChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h8,13-14H,4,7,9-10H2,1-3,5-6H3/t13-,14-/m1/s1
InChIKeyWBUQEUATHWMFQO-ZIAGYGMSSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-prop-1-en-2-ylhex-4-enyl) 2,2,2-trifluoroacetate
CID 549682
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
CID 57009973
[2-hydroxy-2-(3-methyl-2-oxobut-3-enoxy)ethyl] 2-methylbutanoate
CID 59499840
2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
CID 131979537
2-propylpentyl 2-methylbutanoate
CID 155014190
2-(2-methylpropoxy)propyl 2-methylbutanoate
CID 174484897
ethane;ethyl 2-methylbutanoate
CID 144747106
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
ethyl 2-(diethylamino)-5-methylhex-4-enoate
CID 23265794
4-(2-methylprop-2-enoyloxy)butyl 2-methylbutanoate
CID 59696121

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate?
The IUPAC name of [(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate (CID 87232659) is [(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate?
The canonical SMILES for [(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate is C=C(C)[C@H](CC=C(C)C)COC(=O)[C@H](C)CC.
What is the InChIKey of [(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate?
The InChIKey is WBUQEUATHWMFQO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H26O2/c1-7-13(6)15(16)17-10-14(12(4)5)9-8-11(2)3/h8,13-14H,4,7,9-10H2,1-3,5-6H3/t13-,14-/m1/s1.
What are the key properties of [(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate?
[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate has a molecular weight of 238.37 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl] (2R)-2-methylbutanoate is sourced from PubChem (CID 87232659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).