methyl (2S)-2-tert-butylnon-8-enoate

C14H26O2 — CID 160706565

IUPACmethyl (2S)-2-tert-butylnon-8-enoate
SMILESC=CCCCCC[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-7-8-9-10-11-12(13(15)16-5)14(2,3)4/h6,12H,1,7-11H2,2-5H3/t12-/m1/s1
InChIKeyAGQMAIVAOVYBMO-GFCCVEGCSA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds7

About methyl (2S)-2-tert-butylnon-8-enoate

methyl (2S)-2-tert-butylnon-8-enoate (PubChem CID 160706565) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is methyl (2S)-2-tert-butylnon-8-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-tert-butylnon-8-enoate
PubChem CID160706565
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Namemethyl (2S)-2-tert-butylnon-8-enoate
SMILESC=CCCCCC[C@H](C(=O)OC)C(C)(C)C
InChIInChI=1S/C14H26O2/c1-6-7-8-9-10-11-12(13(15)16-5)14(2,3)4/h6,12H,1,7-11H2,2-5H3/t12-/m1/s1
InChIKeyAGQMAIVAOVYBMO-GFCCVEGCSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-methylnon-8-enoate
CID 58289580
methyl 2-(dimethylamino)non-8-enoate
CID 58307946
trimethyl (3S,4S)-3-hydroxytetradec-13-ene-1,3,4-tricarboxylate
CID 57333877
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214
methyl (2S,3S)-3-hydroxy-2-[(Z)-prop-1-enyl]tridec-12-enoate
CID 134887141
nonacosa-1,28-dien-15-yl acetate
CID 101064980
3-methoxy-2,2-dimethylundec-10-en-4-ol
CID 107008716
2-(methoxymethyl)non-8-enoic acid
CID 90389869
methyl 3-methyltetradec-13-enoate
CID 22752955
methyl (3R)-3-methyltridec-12-enoate
CID 52912715
ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate
CID 12043786
15,16,16-trimethylheptadec-1-ene
CID 174505406

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-tert-butylnon-8-enoate?
The IUPAC name of methyl (2S)-2-tert-butylnon-8-enoate (CID 160706565) is methyl (2S)-2-tert-butylnon-8-enoate.
What is the SMILES notation for methyl (2S)-2-tert-butylnon-8-enoate?
The canonical SMILES for methyl (2S)-2-tert-butylnon-8-enoate is C=CCCCCC[C@H](C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-tert-butylnon-8-enoate?
The InChIKey is AGQMAIVAOVYBMO-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-7-8-9-10-11-12(13(15)16-5)14(2,3)4/h6,12H,1,7-11H2,2-5H3/t12-/m1/s1.
What are the key properties of methyl (2S)-2-tert-butylnon-8-enoate?
methyl (2S)-2-tert-butylnon-8-enoate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-tert-butylnon-8-enoate is sourced from PubChem (CID 160706565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).