ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate

C13H22O3 — CID 135037186

IUPACethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate
SMILESC/C=C\[C@H](C)/C=C(\C)C(O)CC(=O)OCC
InChIInChI=1S/C13H22O3/c1-5-7-10(3)8-11(4)12(14)9-13(15)16-6-2/h5,7-8,10,12,14H,6,9H2,1-4H3/b7-5-,11-8+/t10-,12?/m0/s1
InChIKeyKZCVVPNIKCZVMG-NATXIZOSSA-N
MW226.32 g/mol
LogP2.46
Rot. Bonds6

About ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate

ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate (PubChem CID 135037186) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate.

Molecular Properties

Compound Nameethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate
PubChem CID135037186
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate
SMILESC/C=C\[C@H](C)/C=C(\C)C(O)CC(=O)OCC
InChIInChI=1S/C13H22O3/c1-5-7-10(3)8-11(4)12(14)9-13(15)16-6-2/h5,7-8,10,12,14H,6,9H2,1-4H3/b7-5-,11-8+/t10-,12?/m0/s1
InChIKeyKZCVVPNIKCZVMG-NATXIZOSSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate 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

Herbarumin Iii
CID 643678
Stagonolide C
CID 24770096
Xhugxcvnagwncv-varvqhausa-
CID 11194986
Qbmoxzaunmftmz-fvoaxitgsa-
CID 16046710
Striatisporin A
CID 11357243
4,7-Dihydroxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 162873995
Ethyl (3R,5Z)-3-hydroxy-5-octenoate
CID 101998819
methyl (4E)-3-hydroxy-5,9-dimethyl-2-methylidenedeca-4,8-dienoate
CID 15520854
4-Hydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 73880862
4-Hydroxy-2-methyl-2,3,4,7-tetrahydrooxecine-8,10-dione
CID 85092674
Decarestrictine H
CID 101635653
Stagonolide K
CID 135027926

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate?
The IUPAC name of ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate (CID 135037186) is ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate.
What is the SMILES notation for ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate?
The canonical SMILES for ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate is C/C=C\[C@H](C)/C=C(\C)C(O)CC(=O)OCC.
What is the InChIKey of ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate?
The InChIKey is KZCVVPNIKCZVMG-NATXIZOSSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-7-10(3)8-11(4)12(14)9-13(15)16-6-2/h5,7-8,10,12,14H,6,9H2,1-4H3/b7-5-,11-8+/t10-,12?/m0/s1.
What are the key properties of ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate?
ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate has a molecular weight of 226.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,6S,7Z)-3-hydroxy-4,6-dimethylnona-4,7-dienoate is sourced from PubChem (CID 135037186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).