3,7,11-trimethyldodeca-2,6,10-trienoyl chloride

C15H23ClO — CID 57199796

IUPAC3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)Cl
InChIInChI=1S/C15H23ClO/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3
InChIKeySDISMKKAORUZGC-UHFFFAOYSA-N
MW254.80 g/mol
LogP5.17
Rot. Bonds7

About 3,7,11-trimethyldodeca-2,6,10-trienoyl chloride

3,7,11-trimethyldodeca-2,6,10-trienoyl chloride (PubChem CID 57199796) has the molecular formula C15H23ClO and a molecular weight of 254.80 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,6,10-trienoyl chloride.

Molecular Properties

Compound Name3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
PubChem CID57199796
Molecular FormulaC15H23ClO
Molecular Weight254.80 g/mol
Exact Mass254.14
IUPAC Name3,7,11-trimethyldodeca-2,6,10-trienoyl chloride
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(=O)Cl
InChIInChI=1S/C15H23ClO/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3
InChIKeySDISMKKAORUZGC-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.80
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,9,13-trimethyltetradeca-4,8,12-trienoyl chloride
CID 54440908
(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
CID 5275521
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(2E,6Z)-1-chloro-3,7,11-trimethyldodeca-2,6,10-triene
CID 10752589
carbon dioxide;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 174737986
(2E,6E,10E,14E,18E,22E,26E,30E,34E)-1-chloro-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaene
CID 13174780
acetyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
CID 146405929
5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 173416553

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienoyl chloride?
The IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienoyl chloride (CID 57199796) is 3,7,11-trimethyldodeca-2,6,10-trienoyl chloride.
What is the SMILES notation for 3,7,11-trimethyldodeca-2,6,10-trienoyl chloride?
The canonical SMILES for 3,7,11-trimethyldodeca-2,6,10-trienoyl chloride is CC(C)=CCCC(C)=CCCC(C)=CC(=O)Cl.
What is the InChIKey of 3,7,11-trimethyldodeca-2,6,10-trienoyl chloride?
The InChIKey is SDISMKKAORUZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3.
What are the key properties of 3,7,11-trimethyldodeca-2,6,10-trienoyl chloride?
3,7,11-trimethyldodeca-2,6,10-trienoyl chloride has a molecular weight of 254.80 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyldodeca-2,6,10-trienoyl chloride is sourced from PubChem (CID 57199796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).