5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne

C19H30 — CID 123853087

IUPAC5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne
SMILESC=C(C)C#CC(C)(C(C)C=CC)C(C)C(C)C(=C)C
InChIInChI=1S/C19H30/c1-10-11-16(6)19(9,13-12-14(2)3)18(8)17(7)15(4)5/h10-11,16-18H,2,4H2,1,3,5-9H3
InChIKeyQHVSWECVJIQXFN-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.63
Rot. Bonds5

About 5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne

5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne (PubChem CID 123853087) has the molecular formula C19H30 and a molecular weight of 258.45 g/mol. Its IUPAC name is 5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne.

Molecular Properties

Compound Name5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne
PubChem CID123853087
Molecular FormulaC19H30
Molecular Weight258.45 g/mol
Exact Mass258.23
IUPAC Name5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne
SMILESC=C(C)C#CC(C)(C(C)C=CC)C(C)C(C)C(=C)C
InChIInChI=1S/C19H30/c1-10-11-16(6)19(9,13-12-14(2)3)18(8)17(7)15(4)5/h10-11,16-18H,2,4H2,1,3,5-9H3
InChIKeyQHVSWECVJIQXFN-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.63
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'}

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Related Compounds

2,3,4,4,5-pentamethyl-3-propan-2-ylocta-1,6-diene
CID 91434462
2,3-dimethylhex-4-en-2-ol
CID 91446389
(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
3-methylidenehept-5-ene-2,4-diol
CID 90801903
2,3,4,7-tetramethylocta-1,5-diene
CID 90685046
(3Z)-2,5-dimethylocta-1,3,6-triene
CID 144587604
(E)-6-chloro-4,5,5,6-tetramethylhept-2-ene
CID 14367914
(3E,6E)-4,5-dimethylocta-1,3,6-triene
CID 12533133
2-methylocta-1,6-dien-3-yne
CID 71335770
1-methoxy-3,6-dimethylhept-6-en-4-yn-3-ol
CID 71360956

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne?
The IUPAC name of 5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne (CID 123853087) is 5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne.
What is the SMILES notation for 5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne?
The canonical SMILES for 5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne is C=C(C)C#CC(C)(C(C)C=CC)C(C)C(C)C(=C)C.
What is the InChIKey of 5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne?
The InChIKey is QHVSWECVJIQXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30/c1-10-11-16(6)19(9,13-12-14(2)3)18(8)17(7)15(4)5/h10-11,16-18H,2,4H2,1,3,5-9H3.
What are the key properties of 5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne?
5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne has a molecular weight of 258.45 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylpent-4-en-2-yl)-2,5,6-trimethylnona-1,7-dien-3-yne is sourced from PubChem (CID 123853087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).