1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene

C14H22 — CID 11823060

IUPAC1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene
SMILESC=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C14H22/c1-11(2)8-9-13-12(3)7-6-10-14(13,4)5/h8-9H,1,6-7,10H2,2-5H3/b9-8+
InChIKeyHBWDSNQPXWSPEL-CMDGGOBGSA-N
MW190.33 g/mol
LogP4.65
Rot. Bonds2

About 1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene

1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene (PubChem CID 11823060) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene
PubChem CID11823060
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Name1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene
SMILESC=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C14H22/c1-11(2)8-9-13-12(3)7-6-10-14(13,4)5/h8-9H,1,6-7,10H2,2-5H3/b9-8+
InChIKeyHBWDSNQPXWSPEL-CMDGGOBGSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 54.65
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 1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene?
The IUPAC name of 1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene (CID 11823060) is 1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene.
What is the SMILES notation for 1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene?
The canonical SMILES for 1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene is C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene?
The InChIKey is HBWDSNQPXWSPEL-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H22/c1-11(2)8-9-13-12(3)7-6-10-14(13,4)5/h8-9H,1,6-7,10H2,2-5H3/b9-8+.
What are the key properties of 1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene?
1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene has a molecular weight of 190.33 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexene is sourced from PubChem (CID 11823060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).