1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene

C12H16O — CID 137393070

IUPAC1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene
SMILESC/C=C\C=C(/C)OC1=CC=CCC1
InChIInChI=1S/C12H16O/c1-3-4-8-11(2)13-12-9-6-5-7-10-12/h3-6,8-9H,7,10H2,1-2H3/b4-3-,11-8+
InChIKeyYGKCZRTWXQECCU-PRTWDDKSSA-N
MW176.26 g/mol
LogP3.72
Rot. Bonds3

About 1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene

1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene (PubChem CID 137393070) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene
PubChem CID137393070
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene
SMILESC/C=C\C=C(/C)OC1=CC=CCC1
InChIInChI=1S/C12H16O/c1-3-4-8-11(2)13-12-9-6-5-7-10-12/h3-6,8-9H,7,10H2,1-2H3/b4-3-,11-8+
InChIKeyYGKCZRTWXQECCU-PRTWDDKSSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene?
The IUPAC name of 1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene (CID 137393070) is 1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene.
What is the SMILES notation for 1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene?
The canonical SMILES for 1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene is C/C=C\C=C(/C)OC1=CC=CCC1.
What is the InChIKey of 1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene?
The InChIKey is YGKCZRTWXQECCU-PRTWDDKSSA-N. The full InChI is InChI=1S/C12H16O/c1-3-4-8-11(2)13-12-9-6-5-7-10-12/h3-6,8-9H,7,10H2,1-2H3/b4-3-,11-8+.
What are the key properties of 1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene?
1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene has a molecular weight of 176.26 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene is sourced from PubChem (CID 137393070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).