1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane

C16H26 — CID 123937729

IUPAC1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane
SMILESC=CCCCCC1CC(C(C=C)=CCC)C1
InChIInChI=1S/C16H26/c1-4-7-8-9-11-14-12-16(13-14)15(6-3)10-5-2/h4,6,10,14,16H,1,3,5,7-9,11-13H2,2H3
InChIKeyAQOLHKJRDWXTHE-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.28
Rot. Bonds8

About 1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane

1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane (PubChem CID 123937729) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane.

Molecular Properties

Compound Name1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane
PubChem CID123937729
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane
SMILESC=CCCCCC1CC(C(C=C)=CCC)C1
InChIInChI=1S/C16H26/c1-4-7-8-9-11-14-12-16(13-14)15(6-3)10-5-2/h4,6,10,14,16H,1,3,5,7-9,11-13H2,2H3
InChIKeyAQOLHKJRDWXTHE-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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4-(5-pent-4-enylundeca-4,10-dienyl)cyclopentene
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Frequently Asked Questions

What is the IUPAC name of 1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane?
The IUPAC name of 1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane (CID 123937729) is 1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane.
What is the SMILES notation for 1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane?
The canonical SMILES for 1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane is C=CCCCCC1CC(C(C=C)=CCC)C1.
What is the InChIKey of 1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane?
The InChIKey is AQOLHKJRDWXTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-4-7-8-9-11-14-12-16(13-14)15(6-3)10-5-2/h4,6,10,14,16H,1,3,5,7-9,11-13H2,2H3.
What are the key properties of 1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane?
1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane has a molecular weight of 218.38 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-1,3-dien-3-yl-3-hex-5-enylcyclobutane is sourced from PubChem (CID 123937729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).