1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane

C18H36 — CID 15748534

IUPAC1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane
SMILESCCCCCC(C)CCC1C(C)CCCC1(C)C
InChIInChI=1S/C18H36/c1-6-7-8-10-15(2)12-13-17-16(3)11-9-14-18(17,4)5/h15-17H,6-14H2,1-5H3
InChIKeyJPNQUYSQAWUJFV-UHFFFAOYSA-N
MW252.49 g/mol
LogP6.45
Rot. Bonds7

About 1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane

1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane (PubChem CID 15748534) has the molecular formula C18H36 and a molecular weight of 252.49 g/mol. Its IUPAC name is 1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane.

Molecular Properties

Compound Name1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane
PubChem CID15748534
Molecular FormulaC18H36
Molecular Weight252.49 g/mol
Exact Mass252.28
IUPAC Name1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane
SMILESCCCCCC(C)CCC1C(C)CCCC1(C)C
InChIInChI=1S/C18H36/c1-6-7-8-10-15(2)12-13-17-16(3)11-9-14-18(17,4)5/h15-17H,6-14H2,1-5H3
InChIKeyJPNQUYSQAWUJFV-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.49
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane?
The IUPAC name of 1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane (CID 15748534) is 1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane.
What is the SMILES notation for 1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane?
The canonical SMILES for 1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane is CCCCCC(C)CCC1C(C)CCCC1(C)C.
What is the InChIKey of 1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane?
The InChIKey is JPNQUYSQAWUJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36/c1-6-7-8-10-15(2)12-13-17-16(3)11-9-14-18(17,4)5/h15-17H,6-14H2,1-5H3.
What are the key properties of 1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane?
1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane has a molecular weight of 252.49 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-2-(3-methyloctyl)cyclohexane is sourced from PubChem (CID 15748534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).