(3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne

C24H34 — CID 59372846

IUPAC(3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne
SMILESCC/C=C\C[C@H](C)/C=C/C#CCC#C/C=C/[C@@H](C)C/C=C\CCC
InChIInChI=1S/C24H34/c1-5-7-9-16-20-24(4)22-18-14-12-10-11-13-17-21-23(3)19-15-8-6-2/h8-9,15-18,21-24H,5-7,10,19-20H2,1-4H3/b15-8-,16-9-,21-17+,22-18+/t23-,24-/m0/s1
InChIKeyDMICGESJRUNKFZ-WBERSPHTSA-N
MW322.54 g/mol
LogP6.87
Rot. Bonds9

About (3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne

(3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne (PubChem CID 59372846) has the molecular formula C24H34 and a molecular weight of 322.54 g/mol. Its IUPAC name is (3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne.

Molecular Properties

Compound Name(3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne
PubChem CID59372846
Molecular FormulaC24H34
Molecular Weight322.54 g/mol
Exact Mass322.27
IUPAC Name(3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne
SMILESCC/C=C\C[C@H](C)/C=C/C#CCC#C/C=C/[C@@H](C)C/C=C\CCC
InChIInChI=1S/C24H34/c1-5-7-9-16-20-24(4)22-18-14-12-10-11-13-17-21-23(3)19-15-8-6-2/h8-9,15-18,21-24H,5-7,10,19-20H2,1-4H3/b15-8-,16-9-,21-17+,22-18+/t23-,24-/m0/s1
InChIKeyDMICGESJRUNKFZ-WBERSPHTSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.54
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne with MolForge

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Related Compounds

Npc69930
CID 5358333
3-Octen-5-yne, 2,7-dimethyl-, (Z)-
CID 5368770
5-Decene, 4-ethynyl-, (E)-
CID 5367312
(Z)-hex-3-ene;(E)-hex-3-ene;3-methylpent-1-ene
CID 160824925
2,7-Dimethyloct-3-en-5-yne
CID 316586
(e)-4,7-Dimethyl-oct-4-en-2-yne
CID 25098853
3-Hex-1-ynylcyclopentene
CID 45079391
8-Ethynyl-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 91571910
[(E)-2,3-dimethylnon-4-en-4-yl]-hex-1-ynyl-(3-methylbutan-2-yl)borane
CID 134903951
[(E)-dodec-5-en-7-yn-6-yl]-bis(3-methylbutan-2-yl)borane
CID 134903988
(4Z)-4,6-dimethyloct-4-en-2-yne
CID 643690
(E,6S)-4,6-dimethyloct-4-en-2-yne
CID 15744327

Frequently Asked Questions

What is the IUPAC name of (3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne?
The IUPAC name of (3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne (CID 59372846) is (3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne.
What is the SMILES notation for (3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne?
The canonical SMILES for (3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne is CC/C=C\C[C@H](C)/C=C/C#CCC#C/C=C/[C@@H](C)C/C=C\CCC.
What is the InChIKey of (3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne?
The InChIKey is DMICGESJRUNKFZ-WBERSPHTSA-N. The full InChI is InChI=1S/C24H34/c1-5-7-9-16-20-24(4)22-18-14-12-10-11-13-17-21-23(3)19-15-8-6-2/h8-9,15-18,21-24H,5-7,10,19-20H2,1-4H3/b15-8-,16-9-,21-17+,22-18+/t23-,24-/m0/s1.
What are the key properties of (3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne?
(3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne has a molecular weight of 322.54 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S,7E,14E,16S,18Z)-6,16-dimethyldocosa-3,7,14,18-tetraen-9,12-diyne is sourced from PubChem (CID 59372846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).