2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane

C13H18 — CID 54274738

IUPAC2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane
SMILESCC=C=CC=CC1CC2CCC1C2
InChIInChI=1S/C13H18/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h2,4-6,11-13H,7-10H2,1H3
InChIKeyRMQBBVMWJDSBGS-UHFFFAOYSA-N
MW174.29 g/mol
LogP3.71
Rot. Bonds2

About 2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane

2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane (PubChem CID 54274738) has the molecular formula C13H18 and a molecular weight of 174.29 g/mol. Its IUPAC name is 2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane
PubChem CID54274738
Molecular FormulaC13H18
Molecular Weight174.29 g/mol
Exact Mass174.14
IUPAC Name2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane
SMILESCC=C=CC=CC1CC2CCC1C2
InChIInChI=1S/C13H18/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h2,4-6,11-13H,7-10H2,1H3
InChIKeyRMQBBVMWJDSBGS-UHFFFAOYSA-N
XLogP3.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 53.71
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

(2R)-2-but-1-enylbicyclo[2.2.1]heptane
CID 173350379
(E)-3-(2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid
CID 122176743
(1R,2R,4S)-2-methylbicyclo[2.2.1]heptane
CID 98050554
(2S)-2-methylbicyclo[2.2.1]heptane;propane
CID 157354285
(1S,2S,4R)-2-ethylbicyclo[2.2.1]heptane
CID 124524751
(E)-4-(2-bicyclo[2.2.1]heptanyl)-3-methylbut-3-en-2-one
CID 6442027
(1S,2S,4R)-2-[2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]bicyclo[2.2.1]heptane
CID 54589598
ethane;(1R,2R,4R)-2-methylbicyclo[2.2.1]heptane
CID 159184237
(1S,4R,5R,8S)-5,13-dimethyltricyclo[6.5.1.14,10]pentadecane
CID 58625736
2-ethylbicyclo[2.2.1]heptane;methane
CID 169189353
(2S)-2-propylbicyclo[2.2.1]heptane
CID 143719109
(1R,2S,4R)-2-(iodomethyl)bicyclo[2.2.1]heptane
CID 98085317

Frequently Asked Questions

What is the IUPAC name of 2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane?
The IUPAC name of 2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane (CID 54274738) is 2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane is CC=C=CC=CC1CC2CCC1C2.
What is the InChIKey of 2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane?
The InChIKey is RMQBBVMWJDSBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h2,4-6,11-13H,7-10H2,1H3.
What are the key properties of 2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane?
2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane has a molecular weight of 174.29 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexa-1,3,4-trienylbicyclo[2.2.1]heptane is sourced from PubChem (CID 54274738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).