methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate

C11H18O2 — CID 57408028

IUPACmethyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate
SMILESC=CC/C(=C\[C@@H](C)CC)C(=O)OC
InChIInChI=1S/C11H18O2/c1-5-7-10(11(12)13-4)8-9(3)6-2/h5,8-9H,1,6-7H2,2-4H3/b10-8+/t9-/m0/s1
InChIKeyWJLHWSSNKMMRQZ-WKMLFNHBSA-N
MW182.26 g/mol
LogP2.71
Rot. Bonds5

About methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate

methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate (PubChem CID 57408028) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate
PubChem CID57408028
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate
SMILESC=CC/C(=C\[C@@H](C)CC)C(=O)OC
InChIInChI=1S/C11H18O2/c1-5-7-10(11(12)13-4)8-9(3)6-2/h5,8-9H,1,6-7H2,2-4H3/b10-8+/t9-/m0/s1
InChIKeyWJLHWSSNKMMRQZ-WKMLFNHBSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-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

methyl 2-prop-2-enylhex-2-enoate
CID 174771854
methyl (2E)-2-(pentylsulfanylmethylidene)pent-4-enoate
CID 12950005
CID 155933396
CID 155933396
ethyl 2-butyl-4-methylhex-2-enoate
CID 123825599
methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate
CID 141179196
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507
pentan-2-yl (E)-2,4-dimethylhex-2-enoate
CID 91749763
2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate
CID 174410729
methyl 2-(prop-2-enoxymethyl)but-2-enoate
CID 156786172
ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
methyl 2-(1-aminoethylidene)pent-4-enoate
CID 173444359
methyl 4-amino-2-ethylidenepentanoate
CID 174726173

Frequently Asked Questions

What is the IUPAC name of methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate?
The IUPAC name of methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate (CID 57408028) is methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate?
The canonical SMILES for methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate is C=CC/C(=C\[C@@H](C)CC)C(=O)OC.
What is the InChIKey of methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate?
The InChIKey is WJLHWSSNKMMRQZ-WKMLFNHBSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-7-10(11(12)13-4)8-9(3)6-2/h5,8-9H,1,6-7H2,2-4H3/b10-8+/t9-/m0/s1.
What are the key properties of methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate?
methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-methyl-2-prop-2-enylhex-2-enoate is sourced from PubChem (CID 57408028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).