3-ethoxy-4-methoxy-5-methylhepta-1,3-diene

C11H20O2 — CID 141190796

IUPAC3-ethoxy-4-methoxy-5-methylhepta-1,3-diene
SMILESC=CC(OCC)=C(OC)C(C)CC
InChIInChI=1S/C11H20O2/c1-6-9(4)11(12-5)10(7-2)13-8-3/h7,9H,2,6,8H2,1,3-5H3
InChIKeyWJCVUVHEXHEAHN-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.11
Rot. Bonds6

About 3-ethoxy-4-methoxy-5-methylhepta-1,3-diene

3-ethoxy-4-methoxy-5-methylhepta-1,3-diene (PubChem CID 141190796) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-ethoxy-4-methoxy-5-methylhepta-1,3-diene.

Molecular Properties

Compound Name3-ethoxy-4-methoxy-5-methylhepta-1,3-diene
PubChem CID141190796
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-ethoxy-4-methoxy-5-methylhepta-1,3-diene
SMILESC=CC(OCC)=C(OC)C(C)CC
InChIInChI=1S/C11H20O2/c1-6-9(4)11(12-5)10(7-2)13-8-3/h7,9H,2,6,8H2,1,3-5H3
InChIKeyWJCVUVHEXHEAHN-UHFFFAOYSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z,5E)-3-ethoxy-4-methoxyocta-1,3,5-triene
CID 165130327
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene
CID 145340423
ethyl 2-(ethenylamino)butanoate
CID 144998787
(3Z)-3-methoxy-4-propoxyhexa-1,3,5-triene
CID 143865057
(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-amine
CID 155693335
4-methylhex-1-en-3-one
CID 15724302
ethane;methyl (2R)-2-methylbutanoate
CID 143689114
ethane;ethyl 2-methylbutanoate
CID 144747106
butan-2-yl-[(2Z)-3-methoxypenta-2,4-dien-2-yl]diazene
CID 166807640
ethyl N-ethenylprop-2-enimidate
CID 143813400
methyl 2-methylbutanoate;methyl 2-methylpropanoate
CID 175395072

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methoxy-5-methylhepta-1,3-diene?
The IUPAC name of 3-ethoxy-4-methoxy-5-methylhepta-1,3-diene (CID 141190796) is 3-ethoxy-4-methoxy-5-methylhepta-1,3-diene.
What is the SMILES notation for 3-ethoxy-4-methoxy-5-methylhepta-1,3-diene?
The canonical SMILES for 3-ethoxy-4-methoxy-5-methylhepta-1,3-diene is C=CC(OCC)=C(OC)C(C)CC.
What is the InChIKey of 3-ethoxy-4-methoxy-5-methylhepta-1,3-diene?
The InChIKey is WJCVUVHEXHEAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-6-9(4)11(12-5)10(7-2)13-8-3/h7,9H,2,6,8H2,1,3-5H3.
What are the key properties of 3-ethoxy-4-methoxy-5-methylhepta-1,3-diene?
3-ethoxy-4-methoxy-5-methylhepta-1,3-diene has a molecular weight of 184.28 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methoxy-5-methylhepta-1,3-diene is sourced from PubChem (CID 141190796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).