5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid

C50H88O8 — CID 173154242

IUPAC5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid
SMILESC=CC(C)(CCC=C(C)C)C(C(=O)O)C(C)C.CC(C)=CCCC(C)=CCC(C(=O)O)C(C)C.CC(C)CCC(=O)O.CCC(CC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/2C15H26O2.C14H24O2.C6H12O2/c1-11(2)7-6-8-13(5)9-10-14(12(3)4)15(16)17;1-7-15(6,10-8-9-11(2)3)13(12(4)5)14(16)17;1-5-13(14(15)16)10-9-12(4)8-6-7-11(2)3;1-5(2)3-4-6(7)8/h7,9,12,14H,6,8,10H2,1-5H3,(H,16,17);7,9,12-13H,1,8,10H2,2-6H3,(H,16,17);7,9,13H,5-6,8,10H2,1-4H3,(H,15,16);5H,3-4H2,1-2H3,(H,7,8)
InChIKeySHNVPHQBYPPKNK-UHFFFAOYSA-N
MW817.25 g/mol
LogP14.40
Rot. Bonds24

About 5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid

5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid (PubChem CID 173154242) has the molecular formula C50H88O8 and a molecular weight of 817.25 g/mol. Its IUPAC name is 5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid.

Molecular Properties

Compound Name5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid
PubChem CID173154242
Molecular FormulaC50H88O8
Molecular Weight817.25 g/mol
Exact Mass816.65
IUPAC Name5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid
SMILESC=CC(C)(CCC=C(C)C)C(C(=O)O)C(C)C.CC(C)=CCCC(C)=CCC(C(=O)O)C(C)C.CC(C)CCC(=O)O.CCC(CC=C(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/2C15H26O2.C14H24O2.C6H12O2/c1-11(2)7-6-8-13(5)9-10-14(12(3)4)15(16)17;1-7-15(6,10-8-9-11(2)3)13(12(4)5)14(16)17;1-5-13(14(15)16)10-9-12(4)8-6-7-11(2)3;1-5(2)3-4-6(7)8/h7,9,12,14H,6,8,10H2,1-5H3,(H,16,17);7,9,12-13H,1,8,10H2,2-6H3,(H,16,17);7,9,13H,5-6,8,10H2,1-4H3,(H,15,16);5H,3-4H2,1-2H3,(H,7,8)
InChIKeySHNVPHQBYPPKNK-UHFFFAOYSA-N
XLogP14.40
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.25
LogP ≤ 514.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid with MolForge

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Related Compounds

(4Z)-2-[(2Z)-3,7-dimethylocta-2,6-dienyl]-5,9-dimethyldeca-4,8-dienoic acid
CID 6476245
3-ethenyl-2-ethyl-3,7-dimethyloct-6-enoic acid
CID 14910872
5,9,13-trimethyl-2-(phosphonomethyl)tetradeca-4,8,12-trienoic acid
CID 54543904
(4E)-5,9-dimethyldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyloct-6-enoic acid
CID 174495173
9-ethyl-2,6,10-trimethyldodeca-2,6,10-triene
CID 123703093
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
(6E,10E,14E)-2,6,10,15,18-pentamethylnonadeca-2,6,10,14-tetraene
CID 58369783
[(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 25021984
[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] 2-methylpropanoate
CID 5363453
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
2-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 173203738
[(7E)-4,5,8,12-tetramethyltrideca-3,7,11-trien-3-yl] acetate
CID 174437957

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid?
The IUPAC name of 5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid (CID 173154242) is 5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid.
What is the SMILES notation for 5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid?
The canonical SMILES for 5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid is C=CC(C)(CCC=C(C)C)C(C(=O)O)C(C)C.CC(C)=CCCC(C)=CCC(C(=O)O)C(C)C.CC(C)CCC(=O)O.CCC(CC=C(C)CCC=C(C)C)C(=O)O.
What is the InChIKey of 5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid?
The InChIKey is SHNVPHQBYPPKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H26O2.C14H24O2.C6H12O2/c1-11(2)7-6-8-13(5)9-10-14(12(3)4)15(16)17;1-7-15(6,10-8-9-11(2)3)13(12(4)5)14(16)17;1-5-13(14(15)16)10-9-12(4)8-6-7-11(2)3;1-5(2)3-4-6(7)8/h7,9,12,14H,6,8,10H2,1-5H3,(H,16,17);7,9,12-13H,1,8,10H2,2-6H3,(H,16,17);7,9,13H,5-6,8,10H2,1-4H3,(H,15,16);5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid?
5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid has a molecular weight of 817.25 g/mol, XLogP of 14.40, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-2-propan-2-yldeca-4,8-dienoic acid;3-ethenyl-3,7-dimethyl-2-propan-2-yloct-6-enoic acid;2-ethyl-5,9-dimethyldeca-4,8-dienoic acid;4-methylpentanoic acid is sourced from PubChem (CID 173154242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).