1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene

C18H32 — CID 151781807

IUPAC1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene
SMILESCCCCCCCCCC1=C(C)CC(C)=C(C)C1
InChIInChI=1S/C18H32/c1-5-6-7-8-9-10-11-12-18-14-16(3)15(2)13-17(18)4/h5-14H2,1-4H3
InChIKeyRUTPPUIUWZKKCU-UHFFFAOYSA-N
MW248.45 g/mol
LogP6.57
Rot. Bonds8

About 1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene

1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene (PubChem CID 151781807) has the molecular formula C18H32 and a molecular weight of 248.45 g/mol. Its IUPAC name is 1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene
PubChem CID151781807
Molecular FormulaC18H32
Molecular Weight248.45 g/mol
Exact Mass248.25
IUPAC Name1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene
SMILESCCCCCCCCCC1=C(C)CC(C)=C(C)C1
InChIInChI=1S/C18H32/c1-5-6-7-8-9-10-11-12-18-14-16(3)15(2)13-17(18)4/h5-14H2,1-4H3
InChIKeyRUTPPUIUWZKKCU-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.45
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene?
The IUPAC name of 1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene (CID 151781807) is 1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene.
What is the SMILES notation for 1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene?
The canonical SMILES for 1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene is CCCCCCCCCC1=C(C)CC(C)=C(C)C1.
What is the InChIKey of 1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene?
The InChIKey is RUTPPUIUWZKKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32/c1-5-6-7-8-9-10-11-12-18-14-16(3)15(2)13-17(18)4/h5-14H2,1-4H3.
What are the key properties of 1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene?
1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene has a molecular weight of 248.45 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trimethyl-5-nonylcyclohexa-1,4-diene is sourced from PubChem (CID 151781807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).