2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene

C18H28 — CID 14291335

IUPAC2,7-dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene
SMILESCC(=CC(=C(C=C(C)C)C=C(C)C)C=C(C)C)C
InChIInChI=1S/C18H28/c1-13(2)9-17(10-14(3)4)18(11-15(5)6)12-16(7)8/h9-12H,1-8H3
InChIKeyMQVAFBNKVGUTOK-UHFFFAOYSA-N
MW244.40 g/mol
LogP8.00
Rot. Bonds4

About 2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene

2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene (PubChem CID 14291335) has the molecular formula C18H28 and a molecular weight of 244.40 g/mol. Its IUPAC name is 2,7-dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene.

Molecular Properties

Compound Name2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene
PubChem CID14291335
Molecular FormulaC18H28
Molecular Weight244.40 g/mol
Exact Mass244.22
IUPAC Name2,7-dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene
SMILESCC(=CC(=C(C=C(C)C)C=C(C)C)C=C(C)C)C
InChIInChI=1S/C18H28/c1-13(2)9-17(10-14(3)4)18(11-15(5)6)12-16(7)8/h9-12H,1-8H3
InChIKeyMQVAFBNKVGUTOK-UHFFFAOYSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity337

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.40
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

trans-Alloocimene
CID 5368821
Farnesene
CID 5281516
beta-Ocimene
CID 18756
beta-Ocimene, (3Z)-
CID 5320250
2,4,4-Trimethyl-2-pentene
CID 7869
beta-OCIMENE, (3E)-
CID 5281553
2,6-Dimethylocta-2,4,6-triene
CID 12658
2,4-Hexadiene, 3-methyl-
CID 5367612
1,3-Pentadiene, 2-methyl-
CID 14238
(Z,E)-alpha-Farnesene
CID 5362889
(3E)-4,8-dimethyl-1,3,7-nonatriene
CID 6427110
(E,E)-4,8,12-Trimethyl-1,3,7,11-tridecatetraene
CID 6443227

Frequently Asked Questions

What is the IUPAC name of 2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene?
The IUPAC name of 2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene (CID 14291335) is 2,7-dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene.
What is the SMILES notation for 2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene?
The canonical SMILES for 2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene is CC(=CC(=C(C=C(C)C)C=C(C)C)C=C(C)C)C.
What is the InChIKey of 2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene?
The InChIKey is MQVAFBNKVGUTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28/c1-13(2)9-17(10-14(3)4)18(11-15(5)6)12-16(7)8/h9-12H,1-8H3.
What are the key properties of 2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene?
2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene has a molecular weight of 244.40 g/mol, XLogP of 8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-Dimethyl-4,5-bis(2-methylprop-1-enyl)octa-2,4,6-triene is sourced from PubChem (CID 14291335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).