9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene

C20H34 — CID 57111687

IUPAC9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene
SMILESC/C=C(\C)C(CC=C(C)C)CC=C(C)CCC=C(C)C
InChIInChI=1S/C20H34/c1-8-19(7)20(14-12-17(4)5)15-13-18(6)11-9-10-16(2)3/h8,10,12-13,20H,9,11,14-15H2,1-7H3/b18-13?,19-8+
InChIKeyKHLKAWLEYSFMOO-CEMONOKNSA-N
MW274.49 g/mol
LogP7.01
Rot. Bonds8

About 9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene

9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene (PubChem CID 57111687) has the molecular formula C20H34 and a molecular weight of 274.49 g/mol. Its IUPAC name is 9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene.

Molecular Properties

Compound Name9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene
PubChem CID57111687
Molecular FormulaC20H34
Molecular Weight274.49 g/mol
Exact Mass274.27
IUPAC Name9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene
SMILESC/C=C(\C)C(CC=C(C)C)CC=C(C)CCC=C(C)C
InChIInChI=1S/C20H34/c1-8-19(7)20(14-12-17(4)5)15-13-18(6)11-9-10-16(2)3/h8,10,12-13,20H,9,11,14-15H2,1-7H3/b18-13?,19-8+
InChIKeyKHLKAWLEYSFMOO-CEMONOKNSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.49
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Squalene
CID 638072
(6Z,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 11975273
(-)-Cembrene A
CID 5281384
2,6-Dimethyl-2-octene
CID 19974
2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 1105
Lycopersene
CID 5365816
2-Hexene, 2,5-dimethyl-
CID 18853
3-Methyl-1,2-didehydro-2,3-dihydrosqualene
CID 70679146
3,5-Dimethyl-3-heptene
CID 5364776
3,22-Dimethyl-1,2,23,24-tetradehydro-2,3,22,23-tetrahydrosqualene
CID 12133206
C30 Botryococcene
CID 59053142
3-Ethyl-1,5-octadiene
CID 5353002

Frequently Asked Questions

What is the IUPAC name of 9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene?
The IUPAC name of 9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene (CID 57111687) is 9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene.
What is the SMILES notation for 9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene?
The canonical SMILES for 9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene is C/C=C(\C)C(CC=C(C)C)CC=C(C)CCC=C(C)C.
What is the InChIKey of 9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene?
The InChIKey is KHLKAWLEYSFMOO-CEMONOKNSA-N. The full InChI is InChI=1S/C20H34/c1-8-19(7)20(14-12-17(4)5)15-13-18(6)11-9-10-16(2)3/h8,10,12-13,20H,9,11,14-15H2,1-7H3/b18-13?,19-8+.
What are the key properties of 9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene?
9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene has a molecular weight of 274.49 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-but-2-en-2-yl]-2,6,12-trimethyltrideca-2,6,11-triene is sourced from PubChem (CID 57111687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).