[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate

C13H22O2 — CID 162414519

IUPAC[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
SMILESC=CCC[C@H](C)OC(=O)CC[C@H](C)C=C
InChIInChI=1S/C13H22O2/c1-5-7-8-12(4)15-13(14)10-9-11(3)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3/t11-,12+/m1/s1
InChIKeyPZISLQWEFACTQD-NEPJUHHUSA-N
MW210.32 g/mol
LogP3.49
Rot. Bonds8

About [(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate

[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate (PubChem CID 162414519) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate.

Molecular Properties

Compound Name[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
PubChem CID162414519
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate
SMILESC=CCC[C@H](C)OC(=O)CC[C@H](C)C=C
InChIInChI=1S/C13H22O2/c1-5-7-8-12(4)15-13(14)10-9-11(3)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3/t11-,12+/m1/s1
InChIKeyPZISLQWEFACTQD-NEPJUHHUSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate?
The IUPAC name of [(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate (CID 162414519) is [(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate.
What is the SMILES notation for [(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate?
The canonical SMILES for [(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate is C=CCC[C@H](C)OC(=O)CC[C@H](C)C=C.
What is the InChIKey of [(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate?
The InChIKey is PZISLQWEFACTQD-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-8-12(4)15-13(14)10-9-11(3)6-2/h5-6,11-12H,1-2,7-10H2,3-4H3/t11-,12+/m1/s1.
What are the key properties of [(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate?
[(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-hex-5-en-2-yl] (4S)-4-methylhex-5-enoate is sourced from PubChem (CID 162414519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).