3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde

C14H16O2 — CID 143911686

IUPAC3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde
SMILESC=C/C=C\C=C(/C)OC1=CC(C=O)CC=C1
InChIInChI=1S/C14H16O2/c1-3-4-5-7-12(2)16-14-9-6-8-13(10-14)11-15/h3-7,9-11,13H,1,8H2,2H3/b5-4-,12-7+
InChIKeyNKPIBBJVGIIKSK-HCRNJAACSA-N
MW216.28 g/mol
LogP3.31
Rot. Bonds5

About 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde

3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 143911686) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde
PubChem CID143911686
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde
SMILESC=C/C=C\C=C(/C)OC1=CC(C=O)CC=C1
InChIInChI=1S/C14H16O2/c1-3-4-5-7-12(2)16-14-9-6-8-13(10-14)11-15/h3-7,9-11,13H,1,8H2,2H3/b5-4-,12-7+
InChIKeyNKPIBBJVGIIKSK-HCRNJAACSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.31
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 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde (CID 143911686) is 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde is C=C/C=C\C=C(/C)OC1=CC(C=O)CC=C1.
What is the InChIKey of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is NKPIBBJVGIIKSK-HCRNJAACSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-4-5-7-12(2)16-14-9-6-8-13(10-14)11-15/h3-7,9-11,13H,1,8H2,2H3/b5-4-,12-7+.
What are the key properties of 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde?
3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 216.28 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxycyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 143911686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).