ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal

C21H34O2 — CID 142817556

IUPACethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal
SMILESC=C/C=C\C(=C/C)OCc1ccccc1.CC.CC.CCC=O
InChIInChI=1S/C14H16O.C3H6O.2C2H6/c1-3-5-11-14(4-2)15-12-13-9-7-6-8-10-13;1-2-3-4;2*1-2/h3-11H,1,12H2,2H3;3H,2H2,1H3;2*1-2H3/b11-5-,14-4+;;;
InChIKeyPNCGYJJXTPCAKT-YHCUBVGXSA-N
MW318.50 g/mol
LogP6.50
Rot. Bonds6

About ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal

ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal (PubChem CID 142817556) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal.

Molecular Properties

Compound Nameethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal
PubChem CID142817556
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Nameethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal
SMILESC=C/C=C\C(=C/C)OCc1ccccc1.CC.CC.CCC=O
InChIInChI=1S/C14H16O.C3H6O.2C2H6/c1-3-5-11-14(4-2)15-12-13-9-7-6-8-10-13;1-2-3-4;2*1-2/h3-11H,1,12H2,2H3;3H,2H2,1H3;2*1-2H3/b11-5-,14-4+;;;
InChIKeyPNCGYJJXTPCAKT-YHCUBVGXSA-N
XLogP6.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal?
The IUPAC name of ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal (CID 142817556) is ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal.
What is the SMILES notation for ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal?
The canonical SMILES for ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal is C=C/C=C\C(=C/C)OCc1ccccc1.CC.CC.CCC=O.
What is the InChIKey of ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal?
The InChIKey is PNCGYJJXTPCAKT-YHCUBVGXSA-N. The full InChI is InChI=1S/C14H16O.C3H6O.2C2H6/c1-3-5-11-14(4-2)15-12-13-9-7-6-8-10-13;1-2-3-4;2*1-2/h3-11H,1,12H2,2H3;3H,2H2,1H3;2*1-2H3/b11-5-,14-4+;;;.
What are the key properties of ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal?
ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal has a molecular weight of 318.50 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxymethylbenzene;propanal is sourced from PubChem (CID 142817556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).