1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one

C17H22O3 — CID 142155176

IUPAC1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one
SMILESC=C/C=C\C(=C/C)OCC(=O)COC1=CC(C)CC=C1
InChIInChI=1S/C17H22O3/c1-4-6-9-16(5-2)19-12-15(18)13-20-17-10-7-8-14(3)11-17/h4-7,9-11,14H,1,8,12-13H2,2-3H3/b9-6-,16-5+
InChIKeyOUACIRKWECFSOU-NVPJBRJLSA-N
MW274.36 g/mol
LogP3.71
Rot. Bonds8

About 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one

1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one (PubChem CID 142155176) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one
PubChem CID142155176
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one
SMILESC=C/C=C\C(=C/C)OCC(=O)COC1=CC(C)CC=C1
InChIInChI=1S/C17H22O3/c1-4-6-9-16(5-2)19-12-15(18)13-20-17-10-7-8-14(3)11-17/h4-7,9-11,14H,1,8,12-13H2,2-3H3/b9-6-,16-5+
InChIKeyOUACIRKWECFSOU-NVPJBRJLSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(4-Fluorocyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 68173363
1-Cyclohexa-1,5-dien-1-yloxypropan-2-one
CID 23166254
1-(4-Tert-butylbenzene-6-id-1-yl)oxypropan-2-one;rhodium
CID 58700455
Carbanide;1-(2,6-dimethylbenzene-4-id-1-yl)oxypropan-2-one;yttrium
CID 59905131
1-(1,4,6-Trimethylcyclohexa-2,4-dien-1-yl)oxypropan-2-one
CID 68173482
1-(5-Methylhex-2-enoxy)propan-2-one
CID 91505275
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 142155175
1-(2,7-Dimethylcyclohepta-1,3,6-trien-1-yl)oxy-3-methylbutan-2-one
CID 142994915
1-(2,6-Dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 143537901
2-(Cyclohexa-1,5-dien-1-ylmethoxy)-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 145193590
2-(Cyclohexa-1,5-dien-1-ylmethoxy)-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 145193599
1-Cyclohexa-1,5-dien-1-yloxy-3,3-dimethylbutan-2-one
CID 146424589

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one (CID 142155176) is 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one is C=C/C=C\C(=C/C)OCC(=O)COC1=CC(C)CC=C1.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one?
The InChIKey is OUACIRKWECFSOU-NVPJBRJLSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-6-9-16(5-2)19-12-15(18)13-20-17-10-7-8-14(3)11-17/h4-7,9-11,14H,1,8,12-13H2,2-3H3/b9-6-,16-5+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one?
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one has a molecular weight of 274.36 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one is sourced from PubChem (CID 142155176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).