methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate

C11H18O2 — CID 13076812

IUPACmethyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate
SMILESC=C[C@@H](C=C(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C11H18O2/c1-6-10(7-8(2)3)9(4)11(12)13-5/h6-7,9-10H,1H2,2-5H3/t9-,10+/m1/s1
InChIKeyQYFHCJWTWXQYQS-ZJUUUORDSA-N
MW182.26 g/mol
LogP2.56
Rot. Bonds4

About methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate

methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate (PubChem CID 13076812) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate
PubChem CID13076812
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate
SMILESC=C[C@@H](C=C(C)C)[C@@H](C)C(=O)OC
InChIInChI=1S/C11H18O2/c1-6-10(7-8(2)3)9(4)11(12)13-5/h6-7,9-10H,1H2,2-5H3/t9-,10+/m1/s1
InChIKeyQYFHCJWTWXQYQS-ZJUUUORDSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-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

3-Hexenyl 2-methylbutyrate, (3Z)-
CID 5365069
3-Hexenyl isovalerate, (3Z)-
CID 5367681
3-Hexenyl 2-methylbutyrate
CID 61467
Methyl 4-octenoate, (Z)-
CID 5352774
Methyl deca-4,8-dienoate
CID 53426062
Methyl 4Z-octenoate
CID 5366856
(E)-hex-3-en-1-yl 2-methylbutanoate
CID 6165108
methyl (4E)-octa-4,7-dienoate
CID 10986465
Butanoic acid, 3-methyl-, 3-hexenyl ester
CID 37065
Butanoic acid, 3-methyl-, 3-hexen-1-yl ester
CID 6154324
Lavandulyl butyrate
CID 88025427
5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 2-methylbutanoate
CID 71349943

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate?
The IUPAC name of methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate (CID 13076812) is methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate.
What is the SMILES notation for methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate?
The canonical SMILES for methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate is C=C[C@@H](C=C(C)C)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate?
The InChIKey is QYFHCJWTWXQYQS-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H18O2/c1-6-10(7-8(2)3)9(4)11(12)13-5/h6-7,9-10H,1H2,2-5H3/t9-,10+/m1/s1.
What are the key properties of methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate?
methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate has a molecular weight of 182.26 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-ethenyl-2,5-dimethylhex-4-enoate is sourced from PubChem (CID 13076812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).