1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene

C13H18 — CID 142474101

IUPAC1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene
SMILESC=C/C=C(\CCC)C1=CC=CCC1
InChIInChI=1S/C13H18/c1-3-8-12(9-4-2)13-10-6-5-7-11-13/h3,5-6,8,10H,1,4,7,9,11H2,2H3/b12-8+
InChIKeyMSAQQNVWBSDWMM-XYOKQWHBSA-N
MW174.29 g/mol
LogP4.18
Rot. Bonds4

About 1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene

1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene (PubChem CID 142474101) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene
PubChem CID142474101
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene
SMILESC=C/C=C(\CCC)C1=CC=CCC1
InChIInChI=1S/C13H18/c1-3-8-12(9-4-2)13-10-6-5-7-11-13/h3,5-6,8,10H,1,4,7,9,11H2,2H3/b12-8+
InChIKeyMSAQQNVWBSDWMM-XYOKQWHBSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(3E)-hepta-1,3-dien-4-yl]cyclohepta-1,3,5-triene
CID 143348775
2-[(3Z)-hepta-1,3-dien-4-yl]-3-methylcyclohexa-1,3-diene
CID 176659804
1-[(5E)-5-[(Z)-prop-1-enyl]octa-5,7-dien-4-yl]cyclohexa-1,3-diene
CID 143745692
1-buta-1,3-dien-2-ylcyclohexa-1,3-diene;ethane;prop-1-ene
CID 143157763
2-[(3E)-2-cyclohexa-1,3-dien-1-ylhexa-1,3,5-trien-3-yl]oxyacetaldehyde
CID 143832928
1-buta-1,3-dien-2-ylcyclohexa-1,3-diene;ethene;methane
CID 156747017
1-cyclohexa-1,3-dien-1-yl-3,3,5-trimethyl-1-[(2E)-penta-2,4-dien-2-yl]cyclohexane;ethane;propane
CID 142256914
ethane;1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]cyclohepta-1,3-diene
CID 143339370
S-[(E)-but-2-enyl] cyclohexa-1,3-diene-1-carbothioate
CID 15369277
1-cyclohexa-1,3-dien-1-yl-N-methylethanimine
CID 59809510
(4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol
CID 89228022
1-cyclohexa-1,3-dien-1-yl-4-[(E)-hept-3-en-3-yl]cyclohexa-1,3-diene
CID 142551291

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene?
The IUPAC name of 1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene (CID 142474101) is 1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene?
The canonical SMILES for 1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene is C=C/C=C(\CCC)C1=CC=CCC1.
What is the InChIKey of 1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene?
The InChIKey is MSAQQNVWBSDWMM-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H18/c1-3-8-12(9-4-2)13-10-6-5-7-11-13/h3,5-6,8,10H,1,4,7,9,11H2,2H3/b12-8+.
What are the key properties of 1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene?
1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene has a molecular weight of 174.29 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hepta-1,3-dien-4-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 142474101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).