3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene

C14H17+ — CID 100999649

IUPAC3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene
SMILESCCCC/[C+]=C/C=C\C1=C=CCC=C1
InChIInChI=1S/C14H17/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h6,8-12H,2-4,7H2,1H3/q+1/b11-8-
InChIKeyQPCOOOSEDGYVHM-FLIBITNWSA-N
MW185.29 g/mol
LogP4.13
Rot. Bonds5

About 3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene

3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene (PubChem CID 100999649) has the molecular formula C14H17+ and a molecular weight of 185.29 g/mol. Its IUPAC name is 3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene.

Molecular Properties

Compound Name3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene
PubChem CID100999649
Molecular FormulaC14H17+
Molecular Weight185.29 g/mol
Exact Mass185.13
IUPAC Name3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene
SMILESCCCC/[C+]=C/C=C\C1=C=CCC=C1
InChIInChI=1S/C14H17/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h6,8-12H,2-4,7H2,1H3/q+1/b11-8-
InChIKeyQPCOOOSEDGYVHM-FLIBITNWSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecylcyclopenta-1,3-diene
CID 91156945
dichlorozirconium;2-hex-1-enylcyclopenta-1,3-diene
CID 175026827
2-(2-methylheptyl)cyclopenta-1,3-diene
CID 175053083
2-but-1-enylcyclopenta-1,3-diene
CID 73196654
1-butyl-2-methylcyclopenta-1,3-diene
CID 11252040
(3S,4S)-3,4-dibutyl-1-phenylphospholane
CID 102356014
1-(cyclopenta-1,4-dien-1-ylmethyl)-2-pentylbenzene
CID 173364149
2-decylsulfanyl-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-decylsulfanylthiophen-2-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]thiophene
CID 10440027
[(E)-1-cyclopenta-1,4-dien-1-ylnon-2-en-4-yl]-trimethylsilane
CID 10706645
cyclopenta-1,4-dien-1-yl(diethyl)phosphane
CID 137294143
2-bromo-1-[(Z)-2-(2-bromo-4-pentylphenyl)ethenyl]-4-pentylbenzene
CID 134887709
pentan-1-ol;(E)-stilbene
CID 172553874

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene?
The IUPAC name of 3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene (CID 100999649) is 3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene.
What is the SMILES notation for 3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene?
The canonical SMILES for 3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene is CCCC/[C+]=C/C=C\C1=C=CCC=C1.
What is the InChIKey of 3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene?
The InChIKey is QPCOOOSEDGYVHM-FLIBITNWSA-N. The full InChI is InChI=1S/C14H17/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h6,8-12H,2-4,7H2,1H3/q+1/b11-8-.
What are the key properties of 3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene?
3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene has a molecular weight of 185.29 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-octa-1,3-dienyl]cyclohexa-1,2,4-triene is sourced from PubChem (CID 100999649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).