but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid

C34H60O8 — CID 158960658

IUPACbut-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid
SMILESC=CCC.C=CC[C@H](C)C(=O)O.CCC=CC[C@H](C)C(=O)O.CCC=CC[C@H](C)C(=O)O.CCC=CC[C@H](C)C(=O)O
InChIInChI=1S/3C8H14O2.C6H10O2.C4H8/c3*1-3-4-5-6-7(2)8(9)10;1-3-4-5(2)6(7)8;1-3-4-2/h3*4-5,7H,3,6H2,1-2H3,(H,9,10);3,5H,1,4H2,2H3,(H,7,8);3H,1,4H2,2H3/t3*7-;5-;/m0000./s1
InChIKeyJMOSWRGYVZVFJL-ICWFSBMKSA-N
MW596.85 g/mol
LogP9.06
Rot. Bonds16

About but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid

but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid (PubChem CID 158960658) has the molecular formula C34H60O8 and a molecular weight of 596.85 g/mol. Its IUPAC name is but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid.

Molecular Properties

Compound Namebut-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid
PubChem CID158960658
Molecular FormulaC34H60O8
Molecular Weight596.85 g/mol
Exact Mass596.43
IUPAC Namebut-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid
SMILESC=CCC.C=CC[C@H](C)C(=O)O.CCC=CC[C@H](C)C(=O)O.CCC=CC[C@H](C)C(=O)O.CCC=CC[C@H](C)C(=O)O
InChIInChI=1S/3C8H14O2.C6H10O2.C4H8/c3*1-3-4-5-6-7(2)8(9)10;1-3-4-5(2)6(7)8;1-3-4-2/h3*4-5,7H,3,6H2,1-2H3,(H,9,10);3,5H,1,4H2,2H3,(H,7,8);3H,1,4H2,2H3/t3*7-;5-;/m0000./s1
InChIKeyJMOSWRGYVZVFJL-ICWFSBMKSA-N
XLogP9.06
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid
CID 161164628
2,5-dimethyloct-7-enoic acid
CID 155168749
(E)-5-chloro-2-methylpent-4-enoic acid
CID 107900872
(2S)-2-(cyanoamino)hept-4-enoic acid
CID 158416031
acetic acid;but-1-ene
CID 88520349
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
(2R)-2-methyl-4-oxobutanoic acid
CID 76936806
(2S)-2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]pent-4-enoic acid
CID 11031649
(E)-20-hydroxy-2-methylicos-4-enoic acid
CID 18981421
(2S)-2-aminopent-4-enoic acid;ethane;(3S)-3-methylhex-5-en-2-one
CID 161452637
but-1-ene;4-methylpent-1-ene
CID 23001909
(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
CID 87460969

Frequently Asked Questions

What is the IUPAC name of but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid?
The IUPAC name of but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid (CID 158960658) is but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid.
What is the SMILES notation for but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid?
The canonical SMILES for but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid is C=CCC.C=CC[C@H](C)C(=O)O.CCC=CC[C@H](C)C(=O)O.CCC=CC[C@H](C)C(=O)O.CCC=CC[C@H](C)C(=O)O.
What is the InChIKey of but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid?
The InChIKey is JMOSWRGYVZVFJL-ICWFSBMKSA-N. The full InChI is InChI=1S/3C8H14O2.C6H10O2.C4H8/c3*1-3-4-5-6-7(2)8(9)10;1-3-4-5(2)6(7)8;1-3-4-2/h3*4-5,7H,3,6H2,1-2H3,(H,9,10);3,5H,1,4H2,2H3,(H,7,8);3H,1,4H2,2H3/t3*7-;5-;/m0000./s1.
What are the key properties of but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid?
but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid has a molecular weight of 596.85 g/mol, XLogP of 9.06, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid is sourced from PubChem (CID 158960658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).