2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene

C13H18O — CID 89229948

IUPAC2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene
SMILESC/C=C\C=C(/CC)OC1=CCCC=C1
InChIInChI=1S/C13H18O/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3,5,7,9-11H,4,6,8H2,1-2H3/b5-3-,12-9+
InChIKeyQYRHDCIMKZOXKW-FNNBZGKSSA-N
MW190.29 g/mol
LogP4.11
Rot. Bonds4

About 2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene

2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene (PubChem CID 89229948) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene
PubChem CID89229948
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene
SMILESC/C=C\C=C(/CC)OC1=CCCC=C1
InChIInChI=1S/C13H18O/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3,5,7,9-11H,4,6,8H2,1-2H3/b5-3-,12-9+
InChIKeyQYRHDCIMKZOXKW-FNNBZGKSSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 54.11
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 2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene?
The IUPAC name of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene (CID 89229948) is 2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene.
What is the SMILES notation for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene?
The canonical SMILES for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene is C/C=C\C=C(/CC)OC1=CCCC=C1.
What is the InChIKey of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene?
The InChIKey is QYRHDCIMKZOXKW-FNNBZGKSSA-N. The full InChI is InChI=1S/C13H18O/c1-3-5-9-12(4-2)14-13-10-7-6-8-11-13/h3,5,7,9-11H,4,6,8H2,1-2H3/b5-3-,12-9+.
What are the key properties of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene?
2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene has a molecular weight of 190.29 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]oxycyclohexa-1,3-diene is sourced from PubChem (CID 89229948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).