(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene

C20H34 — CID 171904454

IUPAC(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene
SMILESC/C1=C\CC/C(C)=C/CC(C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C20H34/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,20H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+
InChIKeyOKMQTAYLLFRHKE-GDVLXBNMSA-N
MW274.49 g/mol
LogP6.84
Rot. Bonds1

About (1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene

(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene (PubChem CID 171904454) has the molecular formula C20H34 and a molecular weight of 274.49 g/mol. Its IUPAC name is (1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene.

Molecular Properties

Compound Name(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene
PubChem CID171904454
Molecular FormulaC20H34
Molecular Weight274.49 g/mol
Exact Mass274.27
IUPAC Name(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene
SMILESC/C1=C\CC/C(C)=C/CC(C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C20H34/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,20H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+
InChIKeyOKMQTAYLLFRHKE-GDVLXBNMSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.49
LogP ≤ 56.84
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 (1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene?
The IUPAC name of (1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene (CID 171904454) is (1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene.
What is the SMILES notation for (1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene?
The canonical SMILES for (1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene is C/C1=C\CC/C(C)=C/CC(C(C)C)CC/C(C)=C/CC1.
What is the InChIKey of (1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene?
The InChIKey is OKMQTAYLLFRHKE-GDVLXBNMSA-N. The full InChI is InChI=1S/C20H34/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,20H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+.
What are the key properties of (1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene?
(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene has a molecular weight of 274.49 g/mol, XLogP of 6.84, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene is sourced from PubChem (CID 171904454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).