(3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne

C13H16 — CID 144950262

IUPAC(3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne
SMILESC=C(C)C#CC(=C)/C(C)=C\C(=C)C
InChIInChI=1S/C13H16/c1-10(2)7-8-12(5)13(6)9-11(3)4/h9H,1,3,5H2,2,4,6H3/b13-9-
InChIKeyXKDGSJANHIULBP-LCYFTJDESA-N
MW172.27 g/mol
LogP3.64
Rot. Bonds2

About (3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne

(3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne (PubChem CID 144950262) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is (3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne.

Molecular Properties

Compound Name(3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne
PubChem CID144950262
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name(3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne
SMILESC=C(C)C#CC(=C)/C(C)=C\C(=C)C
InChIInChI=1S/C13H16/c1-10(2)7-8-12(5)13(6)9-11(3)4/h9H,1,3,5H2,2,4,6H3/b13-9-
InChIKeyXKDGSJANHIULBP-LCYFTJDESA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-2-chloro-3,5-dimethylhexa-1,3,5-triene
CID 142150750
(2Z,4Z)-3,4,6-trimethylhepta-2,4,6-trien-2-amine
CID 126639396
(3Z,5E)-2,4,8-trimethyl-5-propan-2-ylnona-1,3,5,7-tetraene
CID 143375678
(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane
CID 142851465
2,4-dimethylpenta-1,3-diene;ethane
CID 144511028
2,4-dimethylpenta-1,3-diene;rhodium
CID 175138892
carbanide;bis(2,4-dimethylpenta-1,3-diene);ruthenium(2+)
CID 162297697
4-fluoro-2-methylpenta-1,3-diene
CID 91548369
ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile
CID 143322021
ethane;(3Z,5Z)-5-ethyl-2,4-dimethylhepta-1,3,5-triene
CID 144632740
(5Z)-5,7-dimethylocta-5,7-dien-4-imine
CID 135190093
(3E)-3-bromo-5-methylhexa-1,3,5-trien-2-ol;ethane
CID 143693486

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne?
The IUPAC name of (3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne (CID 144950262) is (3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne.
What is the SMILES notation for (3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne?
The canonical SMILES for (3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne is C=C(C)C#CC(=C)/C(C)=C\C(=C)C.
What is the InChIKey of (3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne?
The InChIKey is XKDGSJANHIULBP-LCYFTJDESA-N. The full InChI is InChI=1S/C13H16/c1-10(2)7-8-12(5)13(6)9-11(3)4/h9H,1,3,5H2,2,4,6H3/b13-9-.
What are the key properties of (3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne?
(3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne has a molecular weight of 172.27 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,4,8-trimethyl-5-methylidenenona-1,3,8-trien-6-yne is sourced from PubChem (CID 144950262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).