5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene

C17H28 — CID 91097512

IUPAC5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene
SMILESC=C(C)C(CC1=CC=CC(C)C1C)C(C)CC
InChIInChI=1S/C17H28/c1-7-13(4)17(12(2)3)11-16-10-8-9-14(5)15(16)6/h8-10,13-15,17H,2,7,11H2,1,3-6H3
InChIKeyIOSFANMIKSEKST-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.38
Rot. Bonds5

About 5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene

5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene (PubChem CID 91097512) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene
PubChem CID91097512
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene
SMILESC=C(C)C(CC1=CC=CC(C)C1C)C(C)CC
InChIInChI=1S/C17H28/c1-7-13(4)17(12(2)3)11-16-10-8-9-14(5)15(16)6/h8-10,13-15,17H,2,7,11H2,1,3-6H3
InChIKeyIOSFANMIKSEKST-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene?
The IUPAC name of 5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene (CID 91097512) is 5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene?
The canonical SMILES for 5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene is C=C(C)C(CC1=CC=CC(C)C1C)C(C)CC.
What is the InChIKey of 5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene?
The InChIKey is IOSFANMIKSEKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-7-13(4)17(12(2)3)11-16-10-8-9-14(5)15(16)6/h8-10,13-15,17H,2,7,11H2,1,3-6H3.
What are the key properties of 5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene?
5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene has a molecular weight of 232.41 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-(3-methyl-2-prop-1-en-2-ylpentyl)cyclohexa-1,3-diene is sourced from PubChem (CID 91097512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).