5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene

C21H32O2 — CID 123327845

IUPAC5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene
SMILESC=CC=CC(OC(C)C(C=C)=CC(OCC)=C(C)C)=C(C)CC
InChIInChI=1S/C21H32O2/c1-9-13-14-20(17(7)10-2)23-18(8)19(11-3)15-21(16(5)6)22-12-4/h9,11,13-15,18H,1,3,10,12H2,2,4-8H3
InChIKeySUDWVPSSXHOPOX-UHFFFAOYSA-N
MW316.49 g/mol
LogP6.26
Rot. Bonds10

About 5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene

5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene (PubChem CID 123327845) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene.

Molecular Properties

Compound Name5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene
PubChem CID123327845
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene
SMILESC=CC=CC(OC(C)C(C=C)=CC(OCC)=C(C)C)=C(C)CC
InChIInChI=1S/C21H32O2/c1-9-13-14-20(17(7)10-2)23-18(8)19(11-3)15-21(16(5)6)22-12-4/h9,11,13-15,18H,1,3,10,12H2,2,4-8H3
InChIKeySUDWVPSSXHOPOX-UHFFFAOYSA-N
XLogP6.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 56.26
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'}

Analyze 5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene 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

6-(2-Fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
CID 91554669
1-Fluoro-6-methyl-5-propan-2-yloxyocta-1,3,5-triene
CID 123438716
1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene
CID 134389449
2-[[(2E,4Z)-4-cyclopropyloxyhexa-2,4-dienoxy]methyl]-3-fluorocyclohexa-1,3-diene
CID 138714897
(3Z,7Z,11E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-15-propan-2-yloxy-2-propoxypentadeca-1,3,7,11-tetraene
CID 143772363
(3Z,7Z,11E)-3,4,12-trifluoro-14-(2-methylbut-3-enoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene
CID 143772375
(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
CID 143772381
(3Z,7Z,11E,14E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11,14-pentaene
CID 143772399
(3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)pentadeca-1,3,7,11-tetraene
CID 143772427
(3Z,7Z,11E,14E)-3,4,11-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]-17-propoxyoctadeca-1,3,7,11,14-pentaene
CID 143772466
(3Z,7Z,11E)-3,4,11-trifluoro-14-(2-methylbut-3-enoxy)-5,6,9,10,13-pentamethylidene-2-prop-2-enoxypentadeca-1,3,7,11-tetraene
CID 143772557
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-5,6,9,10,13-pentamethylidene-14-(2-methylpropoxy)-2-[(Z)-prop-1-enoxy]pentadeca-1,3,7,11-tetraene
CID 143772580

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene?
The IUPAC name of 5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene (CID 123327845) is 5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene.
What is the SMILES notation for 5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene?
The canonical SMILES for 5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene is C=CC=CC(OC(C)C(C=C)=CC(OCC)=C(C)C)=C(C)CC.
What is the InChIKey of 5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene?
The InChIKey is SUDWVPSSXHOPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-9-13-14-20(17(7)10-2)23-18(8)19(11-3)15-21(16(5)6)22-12-4/h9,11,13-15,18H,1,3,10,12H2,2,4-8H3.
What are the key properties of 5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene?
5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene has a molecular weight of 316.49 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-6-methyl-3-[1-(3-methylocta-3,5,7-trien-4-yloxy)ethyl]hepta-1,3,5-triene is sourced from PubChem (CID 123327845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).