methyl (E,4S)-4-methylhex-2-enoate

C8H14O2 — CID 11051762

IUPACmethyl (E,4S)-4-methylhex-2-enoate
SMILESCC[C@H](C)/C=C/C(=O)OC
InChIInChI=1S/C8H14O2/c1-4-7(2)5-6-8(9)10-3/h5-7H,4H2,1-3H3/b6-5+/t7-/m0/s1
InChIKeyGUADBGOTWRWTRH-XPPMVYLVSA-N
MW142.20 g/mol
LogP1.76
Rot. Bonds3

About methyl (E,4S)-4-methylhex-2-enoate

methyl (E,4S)-4-methylhex-2-enoate (PubChem CID 11051762) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is methyl (E,4S)-4-methylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-methylhex-2-enoate
PubChem CID11051762
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Namemethyl (E,4S)-4-methylhex-2-enoate
SMILESCC[C@H](C)/C=C/C(=O)OC
InChIInChI=1S/C8H14O2/c1-4-7(2)5-6-8(9)10-3/h5-7H,4H2,1-3H3/b6-5+/t7-/m0/s1
InChIKeyGUADBGOTWRWTRH-XPPMVYLVSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (E)-2-heptenoate
CID 5358363
Ethyl trans-2-hexenoate
CID 5364778
Methyl 2-nonenoate
CID 5368076
Methyl oct-2-enoate
CID 5364532
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Methyl 2-hexenoate
CID 61310
Methyl 2-hexenoate, (2E)-
CID 5364409
2-Octenoic acid, methyl ester
CID 61313
Butyl hex-2-enoate
CID 575426
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Ethyl hex-2-enoate
CID 519129
2-Octenoic acid, methyl ester, (2Z)-
CID 11040937

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-methylhex-2-enoate?
The IUPAC name of methyl (E,4S)-4-methylhex-2-enoate (CID 11051762) is methyl (E,4S)-4-methylhex-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-methylhex-2-enoate?
The canonical SMILES for methyl (E,4S)-4-methylhex-2-enoate is CC[C@H](C)/C=C/C(=O)OC.
What is the InChIKey of methyl (E,4S)-4-methylhex-2-enoate?
The InChIKey is GUADBGOTWRWTRH-XPPMVYLVSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-7(2)5-6-8(9)10-3/h5-7H,4H2,1-3H3/b6-5+/t7-/m0/s1.
What are the key properties of methyl (E,4S)-4-methylhex-2-enoate?
methyl (E,4S)-4-methylhex-2-enoate has a molecular weight of 142.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-methylhex-2-enoate is sourced from PubChem (CID 11051762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).