2-(2-methylbutoxy)pent-4-enoate

C10H17O3- — CID 71432156

IUPAC2-(2-methylbutoxy)pent-4-enoate
SMILESC=CCC(OCC(C)CC)C(=O)[O-]
InChIInChI=1S/C10H18O3/c1-4-6-9(10(11)12)13-7-8(3)5-2/h4,8-9H,1,5-7H2,2-3H3,(H,11,12)/p-1
InChIKeyYLJBIGUKKYQJLL-UHFFFAOYSA-M
MW185.24 g/mol
LogP0.74
Rot. Bonds7

About 2-(2-methylbutoxy)pent-4-enoate

2-(2-methylbutoxy)pent-4-enoate (PubChem CID 71432156) has the molecular formula C10H17O3- and a molecular weight of 185.24 g/mol. Its IUPAC name is 2-(2-methylbutoxy)pent-4-enoate.

Molecular Properties

Compound Name2-(2-methylbutoxy)pent-4-enoate
PubChem CID71432156
Molecular FormulaC10H17O3-
Molecular Weight185.24 g/mol
Exact Mass185.12
IUPAC Name2-(2-methylbutoxy)pent-4-enoate
SMILESC=CCC(OCC(C)CC)C(=O)[O-]
InChIInChI=1S/C10H18O3/c1-4-6-9(10(11)12)13-7-8(3)5-2/h4,8-9H,1,5-7H2,2-3H3,(H,11,12)/p-1
InChIKeyYLJBIGUKKYQJLL-UHFFFAOYSA-M
XLogP0.74
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-acetyloxypent-4-enoate
CID 11513826
ethyl (2S)-2-acetyloxypent-4-enoate
CID 101958381
Methyl 2-butoxy-4-pentenoate
CID 129754961
(E)-7-methyl-2-(2-methylpropoxy)oct-4-enoic acid
CID 134872684
propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate
CID 134916290
propan-2-yl (2R,3S)-2-hydroxy-3-methylpent-4-enoate
CID 134916416
propan-2-yl (2R,3R)-2-hydroxy-3-methylpent-4-enoate
CID 134916438
Ethyl 2-prop-2-enoxypent-4-enoate
CID 134979680
Ethyl 2-(4-methylpent-1-en-2-yloxy)acetate
CID 134985855
propan-2-yl (2S,3S)-2-hydroxy-3-methylpent-4-enoate
CID 134989148
Dimethyl 2-(2-propan-2-ylbut-3-enoxy)propanedioate
CID 164665087
Ethyl 2-ethoxy-2-fluoropent-4-enoate
CID 88797380

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutoxy)pent-4-enoate?
The IUPAC name of 2-(2-methylbutoxy)pent-4-enoate (CID 71432156) is 2-(2-methylbutoxy)pent-4-enoate.
What is the SMILES notation for 2-(2-methylbutoxy)pent-4-enoate?
The canonical SMILES for 2-(2-methylbutoxy)pent-4-enoate is C=CCC(OCC(C)CC)C(=O)[O-].
What is the InChIKey of 2-(2-methylbutoxy)pent-4-enoate?
The InChIKey is YLJBIGUKKYQJLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O3/c1-4-6-9(10(11)12)13-7-8(3)5-2/h4,8-9H,1,5-7H2,2-3H3,(H,11,12)/p-1.
What are the key properties of 2-(2-methylbutoxy)pent-4-enoate?
2-(2-methylbutoxy)pent-4-enoate has a molecular weight of 185.24 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutoxy)pent-4-enoate is sourced from PubChem (CID 71432156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).