(10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne

C20H30 — CID 162400655

IUPAC(10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne
SMILESC#C[C@@H](CCC(C)=CCCCC=C)[C@@H](C)CCC#CC
InChIInChI=1S/C20H30/c1-6-9-11-13-14-18(4)16-17-20(8-3)19(5)15-12-10-7-2/h3,6,14,19-20H,1,9,11-13,15-17H2,2,4-5H3/t19-,20-/m0/s1
InChIKeyZMELKGFDEPBNFZ-PMACEKPBSA-N
MW270.46 g/mol
LogP5.76
Rot. Bonds10

About (10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne

(10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne (PubChem CID 162400655) has the molecular formula C20H30 and a molecular weight of 270.46 g/mol. Its IUPAC name is (10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne.

Molecular Properties

Compound Name(10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne
PubChem CID162400655
Molecular FormulaC20H30
Molecular Weight270.46 g/mol
Exact Mass270.23
IUPAC Name(10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne
SMILESC#C[C@@H](CCC(C)=CCCCC=C)[C@@H](C)CCC#CC
InChIInChI=1S/C20H30/c1-6-9-11-13-14-18(4)16-17-20(8-3)19(5)15-12-10-7-2/h3,6,14,19-20H,1,9,11-13,15-17H2,2,4-5H3/t19-,20-/m0/s1
InChIKeyZMELKGFDEPBNFZ-PMACEKPBSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.76
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'}

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Frequently Asked Questions

What is the IUPAC name of (10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne?
The IUPAC name of (10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne (CID 162400655) is (10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne.
What is the SMILES notation for (10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne?
The canonical SMILES for (10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne is C#C[C@@H](CCC(C)=CCCCC=C)[C@@H](C)CCC#CC.
What is the InChIKey of (10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne?
The InChIKey is ZMELKGFDEPBNFZ-PMACEKPBSA-N. The full InChI is InChI=1S/C20H30/c1-6-9-11-13-14-18(4)16-17-20(8-3)19(5)15-12-10-7-2/h3,6,14,19-20H,1,9,11-13,15-17H2,2,4-5H3/t19-,20-/m0/s1.
What are the key properties of (10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne?
(10S,11S)-10-ethynyl-7,11-dimethylhexadeca-1,6-dien-14-yne has a molecular weight of 270.46 g/mol, XLogP of 5.76, 10 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-dimethylhexadeca-1,6-dien-14-yne is sourced from PubChem (CID 162400655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).