[(1E)-3,7-dimethylocta-1,7-dienyl] propanoate

C13H22O2 — CID 101283440

IUPAC[(1E)-3,7-dimethylocta-1,7-dienyl] propanoate
SMILESC=C(C)CCCC(C)/C=C/OC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h9-10,12H,2,5-8H2,1,3-4H3/b10-9+
InChIKeyHTOHYMZXJLNOHK-MDZDMXLPSA-N
MW210.32 g/mol
LogP3.84
Rot. Bonds7

About [(1E)-3,7-dimethylocta-1,7-dienyl] propanoate

[(1E)-3,7-dimethylocta-1,7-dienyl] propanoate (PubChem CID 101283440) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is [(1E)-3,7-dimethylocta-1,7-dienyl] propanoate.

Molecular Properties

Compound Name[(1E)-3,7-dimethylocta-1,7-dienyl] propanoate
PubChem CID101283440
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name[(1E)-3,7-dimethylocta-1,7-dienyl] propanoate
SMILESC=C(C)CCCC(C)/C=C/OC(=O)CC
InChIInChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h9-10,12H,2,5-8H2,1,3-4H3/b10-9+
InChIKeyHTOHYMZXJLNOHK-MDZDMXLPSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1E)-3,7-dimethylocta-1,7-dienyl] propanoate 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

11-acetyloxy-9-methylundec-10-enoic acid
CID 174156021
[(1E,6E)-3,4-dimethylocta-1,6-dienyl] propanoate
CID 101283062
(E)-3,8-dimethyl-11-(4-methylpent-4-enyl)nonadec-9-ene
CID 143234953
[(1E,5E)-4,7-dimethylocta-1,5-dienyl] propanoate
CID 101283488
(2S)-2,6-dimethylhept-6-enoic acid
CID 57381237
3,7-dimethyl-2-methylideneoct-7-enal
CID 138692608
[(4E)-3,6-dimethylocta-4,7-dienyl] propanoate
CID 101283434
4-methylnon-2-en-2-yl propanoate
CID 86616919
[(1E)-4,5-dimethylocta-1,7-dienyl] propanoate
CID 101283460
2,2-dimethylbutane;2,6-dimethylhept-1-ene;methanethioic S-acid
CID 143571588
2,7-dimethyloct-7-en-3-ol
CID 79185633
methyl 6-methylhept-6-enoate
CID 12590016

Frequently Asked Questions

What is the IUPAC name of [(1E)-3,7-dimethylocta-1,7-dienyl] propanoate?
The IUPAC name of [(1E)-3,7-dimethylocta-1,7-dienyl] propanoate (CID 101283440) is [(1E)-3,7-dimethylocta-1,7-dienyl] propanoate.
What is the SMILES notation for [(1E)-3,7-dimethylocta-1,7-dienyl] propanoate?
The canonical SMILES for [(1E)-3,7-dimethylocta-1,7-dienyl] propanoate is C=C(C)CCCC(C)/C=C/OC(=O)CC.
What is the InChIKey of [(1E)-3,7-dimethylocta-1,7-dienyl] propanoate?
The InChIKey is HTOHYMZXJLNOHK-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h9-10,12H,2,5-8H2,1,3-4H3/b10-9+.
What are the key properties of [(1E)-3,7-dimethylocta-1,7-dienyl] propanoate?
[(1E)-3,7-dimethylocta-1,7-dienyl] propanoate has a molecular weight of 210.32 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-3,7-dimethylocta-1,7-dienyl] propanoate is sourced from PubChem (CID 101283440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).