(10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene

C21H34 — CID 162402731

IUPAC(10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene
SMILESC#C[C@@H](CCC(C)=CCCCC=C)[C@@H](C)CCC=C(C)C
InChIInChI=1S/C21H34/c1-7-9-10-11-14-19(5)16-17-21(8-2)20(6)15-12-13-18(3)4/h2,7,13-14,20-21H,1,9-12,15-17H2,3-6H3/t20-,21-/m0/s1
InChIKeyIMNZYVHYVBYTAS-SFTDATJTSA-N
MW286.50 g/mol
LogP6.70
Rot. Bonds11

About (10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene

(10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene (PubChem CID 162402731) has the molecular formula C21H34 and a molecular weight of 286.50 g/mol. Its IUPAC name is (10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene.

Molecular Properties

Compound Name(10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene
PubChem CID162402731
Molecular FormulaC21H34
Molecular Weight286.50 g/mol
Exact Mass286.27
IUPAC Name(10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene
SMILESC#C[C@@H](CCC(C)=CCCCC=C)[C@@H](C)CCC=C(C)C
InChIInChI=1S/C21H34/c1-7-9-10-11-14-19(5)16-17-21(8-2)20(6)15-12-13-18(3)4/h2,7,13-14,20-21H,1,9-12,15-17H2,3-6H3/t20-,21-/m0/s1
InChIKeyIMNZYVHYVBYTAS-SFTDATJTSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.50
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene with MolForge

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Related Compounds

2,6,10,15,19,23-Hexamethyltetracosene
CID 6437646
3,7,11,15-Tetramethyl-2-hexadecene
CID 5366161
Phyt-2-ene
CID 6428766
Tetracosene, 2,6,10,15,19,23-hexamethyl-
CID 111339
Tetraisobutylene
CID 56846471
2,6,10,14-Tetramethyl-2-hexadecene
CID 521742
2,6,14-trimethyl-10-methylene-9-(3-methylpent-4-enyl)-pentadec-6E-ene
CID 5471130
4-Ethynyl-1,3-dimethylcyclohex-1-ene
CID 123812267
(E,9R)-2,6,14-trimethyl-10-methylidene-9-[(3R)-3-methylpent-4-enyl]pentadec-6-ene
CID 101024689
(6E,9R)-2,6,14-trimethyl-10-methylidene-9-[(3R)-3-methylpent-4-enyl]pentadeca-2,6-diene
CID 101024693
(2E,6E,9R)-6,14-dimethyl-10-methylidene-9-[(3R)-3-methylpent-4-enyl]pentadeca-2,6-diene
CID 162882710
(5E,7R,9E)-2,6,10-trimethyl-7-[(3R)-3-methylpent-4-enyl]pentadeca-5,9-diene
CID 162891971

Frequently Asked Questions

What is the IUPAC name of (10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene?
The IUPAC name of (10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene (CID 162402731) is (10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene.
What is the SMILES notation for (10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene?
The canonical SMILES for (10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene is C#C[C@@H](CCC(C)=CCCCC=C)[C@@H](C)CCC=C(C)C.
What is the InChIKey of (10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene?
The InChIKey is IMNZYVHYVBYTAS-SFTDATJTSA-N. The full InChI is InChI=1S/C21H34/c1-7-9-10-11-14-19(5)16-17-21(8-2)20(6)15-12-13-18(3)4/h2,7,13-14,20-21H,1,9-12,15-17H2,3-6H3/t20-,21-/m0/s1.
What are the key properties of (10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene?
(10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene has a molecular weight of 286.50 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11S)-10-ethynyl-7,11,15-trimethylhexadeca-1,6,14-triene is sourced from PubChem (CID 162402731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).