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

C18H34O4 — CID 161164628

IUPACbut-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid
SMILESC=CCC.C=CC[C@H](C)C(=O)O.CCCCC[C@H](C)C(=O)O
InChIInChI=1S/C8H16O2.C6H10O2.C4H8/c1-3-4-5-6-7(2)8(9)10;1-3-4-5(2)6(7)8;1-3-4-2/h7H,3-6H2,1-2H3,(H,9,10);3,5H,1,4H2,2H3,(H,7,8);3H,1,4H2,2H3/t7-;5-;/m00./s1
InChIKeyUQJBPKCKJOTHAX-RSNZJUCDSA-N
MW314.47 g/mol
LogP5.15
Rot. Bonds9

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

but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid (PubChem CID 161164628) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid.

Molecular Properties

Compound Namebut-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid
PubChem CID161164628
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Namebut-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid
SMILESC=CCC.C=CC[C@H](C)C(=O)O.CCCCC[C@H](C)C(=O)O
InChIInChI=1S/C8H16O2.C6H10O2.C4H8/c1-3-4-5-6-7(2)8(9)10;1-3-4-5(2)6(7)8;1-3-4-2/h7H,3-6H2,1-2H3,(H,9,10);3,5H,1,4H2,2H3,(H,7,8);3H,1,4H2,2H3/t7-;5-;/m00./s1
InChIKeyUQJBPKCKJOTHAX-RSNZJUCDSA-N
XLogP5.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid with MolForge

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Related Compounds

methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
2-methyloctanoic acid chloride
CID 86745562
but-1-ene;tris((2S)-2-methylhept-4-enoic acid);(2S)-2-methylpent-4-enoic acid
CID 158960658
(2S)-2-[[(2R)-2-methylhexanoyl]amino]pent-4-enoic acid
CID 87460969
2,11-dimethylhexadecanoic acid
CID 22251936
2,9,10-trimethyloctadecanoic acid
CID 14298664
2-prop-2-enyloctadecanoic acid
CID 54468209
(2R)-2-methylnon-8-enoic acid
CID 129385535
2,5-dimethyloct-7-enoic acid
CID 155168749
calcium;hydride;2-methylhexanoic acid
CID 173227921
2,2-dimethylpropane;methanol;(2S)-2-methylheptanoic acid;propan-2-one
CID 178171776

Frequently Asked Questions

What is the IUPAC name of but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid?
The IUPAC name of but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid (CID 161164628) is but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid.
What is the SMILES notation for but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid?
The canonical SMILES for but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid is C=CCC.C=CC[C@H](C)C(=O)O.CCCCC[C@H](C)C(=O)O.
What is the InChIKey of but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid?
The InChIKey is UQJBPKCKJOTHAX-RSNZJUCDSA-N. The full InChI is InChI=1S/C8H16O2.C6H10O2.C4H8/c1-3-4-5-6-7(2)8(9)10;1-3-4-5(2)6(7)8;1-3-4-2/h7H,3-6H2,1-2H3,(H,9,10);3,5H,1,4H2,2H3,(H,7,8);3H,1,4H2,2H3/t7-;5-;/m00./s1.
What are the key properties of but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid?
but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid has a molecular weight of 314.47 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;(2S)-2-methylheptanoic acid;(2S)-2-methylpent-4-enoic acid is sourced from PubChem (CID 161164628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).