(Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid

C15H26O2 — CID 88544450

IUPAC(Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid
SMILESC=CC(C)(/C=C\C(C)C(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C15H26O2/c1-8-15(7,14(5,6)13(16)17)10-9-12(4)11(2)3/h8-12H,1H2,2-7H3,(H,16,17)/b10-9-
InChIKeyIJPXJTYJGGGUOF-KTKRTIGZSA-N
MW238.37 g/mol
LogP4.14
Rot. Bonds6

About (Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid

(Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid (PubChem CID 88544450) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid
PubChem CID88544450
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid
SMILESC=CC(C)(/C=C\C(C)C(C)C)C(C)(C)C(=O)O
InChIInChI=1S/C15H26O2/c1-8-15(7,14(5,6)13(16)17)10-9-12(4)11(2)3/h8-12H,1H2,2-7H3,(H,16,17)/b10-9-
InChIKeyIJPXJTYJGGGUOF-KTKRTIGZSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-2-methylbut-3-enoic acid
CID 54134435
3,4,7,8-tetramethylnona-1,5-diene
CID 123537739
(2S)-2-hydroxy-2-methylbut-3-enoic acid
CID 11205735
2,3,3-trimethylpent-4-enoic acid
CID 549584
(2R,3S)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026554
(2E)-4,5-dimethylhepta-2,6-dienoic acid
CID 139530210
(2R,3R)-2-hydroxy-2,3-dimethylpent-4-enoic acid
CID 13026555
(2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139802
(3R)-3-amino-2,2,4,4-tetramethylpentanoic acid
CID 50999000
[(3S)-4,4-dimethyl-3-propan-2-ylpent-1-en-3-yl]carbamic acid
CID 87599937
(E,3Z)-6-tert-butyl-3-(1-hydroxyprop-2-enylidene)-8-methylnon-4-en-2-one
CID 143777164
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid?
The IUPAC name of (Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid (CID 88544450) is (Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid.
What is the SMILES notation for (Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid?
The canonical SMILES for (Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid is C=CC(C)(/C=C\C(C)C(C)C)C(C)(C)C(=O)O.
What is the InChIKey of (Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid?
The InChIKey is IJPXJTYJGGGUOF-KTKRTIGZSA-N. The full InChI is InChI=1S/C15H26O2/c1-8-15(7,14(5,6)13(16)17)10-9-12(4)11(2)3/h8-12H,1H2,2-7H3,(H,16,17)/b10-9-.
What are the key properties of (Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid?
(Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid has a molecular weight of 238.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethenyl-2,2,3,6,7-pentamethyloct-4-enoic acid is sourced from PubChem (CID 88544450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).