2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene

C16H30 — CID 91434462

IUPAC2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene
SMILESC=C(C)C(C)(C(C)C)C(C)(C)C(C)C=CC
InChIInChI=1S/C16H30/c1-10-11-14(6)15(7,8)16(9,12(2)3)13(4)5/h10-11,13-14H,2H2,1,3-9H3
InChIKeyFFJZRJYTKZNJDY-UHFFFAOYSA-N
MW222.42 g/mol
LogP5.46
Rot. Bonds5

About 2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene

2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene (PubChem CID 91434462) has the molecular formula C16H30 and a molecular weight of 222.42 g/mol. Its IUPAC name is 2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene.

Molecular Properties

Compound Name2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene
PubChem CID91434462
Molecular FormulaC16H30
Molecular Weight222.42 g/mol
Exact Mass222.23
IUPAC Name2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene
SMILESC=C(C)C(C)(C(C)C)C(C)(C)C(C)C=CC
InChIInChI=1S/C16H30/c1-10-11-14(6)15(7,8)16(9,12(2)3)13(4)5/h10-11,13-14H,2H2,1,3-9H3
InChIKeyFFJZRJYTKZNJDY-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500222.42
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-chloro-4,5,5,6-tetramethylhept-2-ene
CID 14367914
2,3-dimethylhex-4-en-2-ol
CID 91446389
5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne
CID 123853087
(3Z)-2,5-dimethylocta-1,3,6-triene
CID 144587604
(3R,4S,5E)-2,4-dimethylhepta-1,5-dien-3-ol
CID 11007995
(E,3S,5S)-3,4,4,5-tetramethyloct-6-en-1-ol
CID 159142571
1-propan-2-yl-4-(2,4,4,5-tetramethyl-3-methylideneoct-6-en-2-yl)piperazine
CID 170371526
(5S,6E)-5-fluoro-4-[(Z)-3-fluorobut-2-en-2-yl]-2,3,3-trimethylocta-1,6-diene
CID 174089278
4,6,6-trimethylhept-2-ene
CID 91083549
(E,2S,3S)-3-methyl-2-phenylhex-4-en-2-ol
CID 10583846
3-methylidenehept-5-ene-2,4-diol
CID 90801903
(E,3R)-2,2-dimethylhex-4-en-3-ol
CID 11446339

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene?
The IUPAC name of 2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene (CID 91434462) is 2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene.
What is the SMILES notation for 2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene?
The canonical SMILES for 2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene is C=C(C)C(C)(C(C)C)C(C)(C)C(C)C=CC.
What is the InChIKey of 2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene?
The InChIKey is FFJZRJYTKZNJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30/c1-10-11-14(6)15(7,8)16(9,12(2)3)13(4)5/h10-11,13-14H,2H2,1,3-9H3.
What are the key properties of 2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene?
2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene has a molecular weight of 222.42 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene is sourced from PubChem (CID 91434462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).