1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene

C16H22 — CID 172876360

IUPAC1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene
SMILESC=C(C)C=CC1=C(C=CC(=C)C)CCCC1
InChIInChI=1S/C16H22/c1-13(2)9-11-15-7-5-6-8-16(15)12-10-14(3)4/h9-12H,1,3,5-8H2,2,4H3
InChIKeyCDGYRIPQZIBFEG-UHFFFAOYSA-N
MW214.35 g/mol
LogP5.12
Rot. Bonds4

About 1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene

1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene (PubChem CID 172876360) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene.

Molecular Properties

Compound Name1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene
PubChem CID172876360
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene
SMILESC=C(C)C=CC1=C(C=CC(=C)C)CCCC1
InChIInChI=1S/C16H22/c1-13(2)9-11-15-7-5-6-8-16(15)12-10-14(3)4/h9-12H,1,3,5-8H2,2,4H3
InChIKeyCDGYRIPQZIBFEG-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene?
The IUPAC name of 1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene (CID 172876360) is 1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene.
What is the SMILES notation for 1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene?
The canonical SMILES for 1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene is C=C(C)C=CC1=C(C=CC(=C)C)CCCC1.
What is the InChIKey of 1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene?
The InChIKey is CDGYRIPQZIBFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-13(2)9-11-15-7-5-6-8-16(15)12-10-14(3)4/h9-12H,1,3,5-8H2,2,4H3.
What are the key properties of 1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene?
1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene has a molecular weight of 214.35 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-methylbuta-1,3-dienyl)cyclohexene is sourced from PubChem (CID 172876360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).