tert-butyl (2S)-2-methylhex-5-enoate

C11H20O2 — CID 132557261

IUPACtert-butyl (2S)-2-methylhex-5-enoate
SMILESC=CCC[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-7-8-9(2)10(12)13-11(3,4)5/h6,9H,1,7-8H2,2-5H3/t9-/m0/s1
InChIKeyUNLSWCOBWPCERU-VIFPVBQESA-N
MW184.28 g/mol
LogP2.93
Rot. Bonds4

About tert-butyl (2S)-2-methylhex-5-enoate

tert-butyl (2S)-2-methylhex-5-enoate (PubChem CID 132557261) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-methylhex-5-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methylhex-5-enoate
PubChem CID132557261
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Nametert-butyl (2S)-2-methylhex-5-enoate
SMILESC=CCC[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O2/c1-6-7-8-9(2)10(12)13-11(3,4)5/h6,9H,1,7-8H2,2-5H3/t9-/m0/s1
InChIKeyUNLSWCOBWPCERU-VIFPVBQESA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-methylhex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Butanoic acid, 2-methyl-, 5-hexen-1-yl ester
CID 58240624
2-Propyl-4-pentenoic Acid Methyl Ester
CID 21593437
tert-Butyl 3-methylidenecyclobutane-1-carboxylate
CID 14434460
Propan-2-yl 2-propylpent-4-enoate
CID 44395658
Tert-butyl pent-4-enoate
CID 311965
Ethyl 2,2-dimethylhex-5-enoate
CID 14906730
[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
CID 162414519
[(3S)-3-methylhex-5-en-2-yl] hex-5-enoate
CID 162414695
5-Hexenoic acid, 3-methyl-, ethyl ester
CID 10866583
tert-Butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
t-Butyl 6-heptenoate
CID 14468079
Tert-butyl hex-5-enoate
CID 15047738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methylhex-5-enoate?
The IUPAC name of tert-butyl (2S)-2-methylhex-5-enoate (CID 132557261) is tert-butyl (2S)-2-methylhex-5-enoate.
What is the SMILES notation for tert-butyl (2S)-2-methylhex-5-enoate?
The canonical SMILES for tert-butyl (2S)-2-methylhex-5-enoate is C=CCC[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methylhex-5-enoate?
The InChIKey is UNLSWCOBWPCERU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20O2/c1-6-7-8-9(2)10(12)13-11(3,4)5/h6,9H,1,7-8H2,2-5H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methylhex-5-enoate?
tert-butyl (2S)-2-methylhex-5-enoate has a molecular weight of 184.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methylhex-5-enoate is sourced from PubChem (CID 132557261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).