ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate

C12H18O3 — CID 102149648

IUPACethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate
SMILESC=C[C@@H](C)[C@H](C=C)O/C=C/C(=O)OCC
InChIInChI=1S/C12H18O3/c1-5-10(4)11(6-2)15-9-8-12(13)14-7-3/h5-6,8-11H,1-2,7H2,3-4H3/b9-8+/t10-,11+/m1/s1
InChIKeyQPCAYKHVBGNKHY-OJLMFNQTSA-N
MW210.27 g/mol
LogP2.46
Rot. Bonds7

About ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate

ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate (PubChem CID 102149648) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate
PubChem CID102149648
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate
SMILESC=C[C@@H](C)[C@H](C=C)O/C=C/C(=O)OCC
InChIInChI=1S/C12H18O3/c1-5-10(4)11(6-2)15-9-8-12(13)14-7-3/h5-6,8-11H,1-2,7H2,3-4H3/b9-8+/t10-,11+/m1/s1
InChIKeyQPCAYKHVBGNKHY-OJLMFNQTSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-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

4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
CID 141238011
ethyl 2-fluoro-3-methylpent-4-enoate
CID 86259333
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl 3-(2-oxohexan-3-yloxy)prop-2-enoate
CID 173426012
bis(prop-2-enyl) (E)-but-2-enedioate;diethyl (Z)-but-2-enedioate
CID 135146372
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (2E)-nona-2,4,6,8-tetraenoate
CID 149162972
ethyl (Z)-3-(prop-2-enoylamino)prop-2-enoate
CID 71619731
ethyl 2-(3-ethoxy-3-oxoprop-1-enyl)sulfanylpropanoate
CID 173425725
ethenamine;ethyl prop-2-enoate
CID 22022699

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate (CID 102149648) is ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate is C=C[C@@H](C)[C@H](C=C)O/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate?
The InChIKey is QPCAYKHVBGNKHY-OJLMFNQTSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-10(4)11(6-2)15-9-8-12(13)14-7-3/h5-6,8-11H,1-2,7H2,3-4H3/b9-8+/t10-,11+/m1/s1.
What are the key properties of ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate?
ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3S,4R)-4-methylhexa-1,5-dien-3-yl]oxyprop-2-enoate is sourced from PubChem (CID 102149648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).