(1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene

C25H40 — CID 169492836

IUPAC(1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene
SMILESCC(C)=CC/C=C(\C)[C@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C25H40/c1-20(2)10-7-15-24(6)25-18-16-22(4)13-8-11-21(3)12-9-14-23(5)17-19-25/h10-11,14-16,25H,7-9,12-13,17-19H2,1-6H3/b21-11+,22-16+,23-14+,24-15+/t25-/m0/s1
InChIKeyXAYAQYFQCPHHSL-ZIDPCNJYSA-N
MW340.60 g/mol
LogP8.49
Rot. Bonds3

About (1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene

(1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene (PubChem CID 169492836) has the molecular formula C25H40 and a molecular weight of 340.60 g/mol. Its IUPAC name is (1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene.

Molecular Properties

Compound Name(1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene
PubChem CID169492836
Molecular FormulaC25H40
Molecular Weight340.60 g/mol
Exact Mass340.31
IUPAC Name(1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene
SMILESCC(C)=CC/C=C(\C)[C@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1
InChIInChI=1S/C25H40/c1-20(2)10-7-15-24(6)25-18-16-22(4)13-8-11-21(3)12-9-14-23(5)17-19-25/h10-11,14-16,25H,7-9,12-13,17-19H2,1-6H3/b21-11+,22-16+,23-14+,24-15+/t25-/m0/s1
InChIKeyXAYAQYFQCPHHSL-ZIDPCNJYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.60
LogP ≤ 58.49
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,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene?
The IUPAC name of (1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene (CID 169492836) is (1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene.
What is the SMILES notation for (1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene?
The canonical SMILES for (1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene is CC(C)=CC/C=C(\C)[C@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC1.
What is the InChIKey of (1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene?
The InChIKey is XAYAQYFQCPHHSL-ZIDPCNJYSA-N. The full InChI is InChI=1S/C25H40/c1-20(2)10-7-15-24(6)25-18-16-22(4)13-8-11-21(3)12-9-14-23(5)17-19-25/h10-11,14-16,25H,7-9,12-13,17-19H2,1-6H3/b21-11+,22-16+,23-14+,24-15+/t25-/m0/s1.
What are the key properties of (1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene?
(1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene has a molecular weight of 340.60 g/mol, XLogP of 8.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene is sourced from PubChem (CID 169492836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).