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

C21H34O3 — CID 142155175

IUPACethane;1-[(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.CC.CC
InChIInChI=1S/C17H22O3.2C2H6/c1-4-6-9-16(5-2)19-12-15(18)13-20-17-10-7-8-14(3)11-17;2*1-2/h4-7,9-11,14H,1,8,12-13H2,2-3H3;2*1-2H3/b9-6-,16-5+;;
InChIKeyAFXFFDFLHMMQIP-IZPUFMBKSA-N
MW334.50 g/mol
LogP5.77
Rot. Bonds8

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

ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one (PubChem CID 142155175) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is ethane;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 Nameethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one
PubChem CID142155175
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nameethane;1-[(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.CC.CC
InChIInChI=1S/C17H22O3.2C2H6/c1-4-6-9-16(5-2)19-12-15(18)13-20-17-10-7-8-14(3)11-17;2*1-2/h4-7,9-11,14H,1,8,12-13H2,2-3H3;2*1-2H3/b9-6-,16-5+;;
InChIKeyAFXFFDFLHMMQIP-IZPUFMBKSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.77
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-Cyclohexa-1,5-dien-1-yloxypropan-2-one
CID 23166254
1-(4-Tert-butylbenzene-6-id-1-yl)oxypropan-2-one;rhodium
CID 58700455
1-(2,6-Dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 143537901
ethane;2-ethenyl-6-methyl-3-[(Z)-[(6S)-6-methylcyclohexa-2,4-dien-1-ylidene]methyl]-6,7-dihydro-5H-1,4-dioxepine
CID 143832958
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
1-(4-Methylidenecyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 151524947
1-(4-Tert-butylbenzene-6-id-1-yl)oxypropan-2-one;methane;rhodium
CID 158159878
[6-Ethenyl-3-(2-methylpropoxy)cyclohexa-2,4-dien-1-ylidene]methanone
CID 174764977
1-(4-Tert-butylbenzene-6-id-1-yl)oxypropan-2-one;rhodium(2+)
CID 21056969
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one
CID 142155176

Frequently Asked Questions

What is the IUPAC name of ethane;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 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) is ethane;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 ethane;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 ethane;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.CC.CC.
What is the InChIKey of ethane;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 AFXFFDFLHMMQIP-IZPUFMBKSA-N. The full InChI is InChI=1S/C17H22O3.2C2H6/c1-4-6-9-16(5-2)19-12-15(18)13-20-17-10-7-8-14(3)11-17;2*1-2/h4-7,9-11,14H,1,8,12-13H2,2-3H3;2*1-2H3/b9-6-,16-5+;;.
What are the key properties of ethane;1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxy-3-(3-methylcyclohexa-1,5-dien-1-yl)oxypropan-2-one?
ethane;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 334.50 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 142155175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).