Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate

C10H18O3 — CID 21862973

IUPACpentyl 2-hydroxypent-4-enoate
SMILESCCCCCOC(=O)C(CC=C)O
InChIInChI=1S/C10H18O3/c1-3-5-6-8-13-10(12)9(11)7-4-2/h4,9,11H,2-3,5-8H2,1H3
InChIKeyJPNCLVHJEKDQNK-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.40
Rot. Bonds8

About Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate

Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate (PubChem CID 21862973) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is pentyl 2-hydroxypent-4-enoate.

Molecular Properties

Compound NameProp-2-EN-1-YL 2-(3-methylbutoxy)acetate
PubChem CID21862973
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namepentyl 2-hydroxypent-4-enoate
SMILESCCCCCOC(=O)C(CC=C)O
InChIInChI=1S/C10H18O3/c1-3-5-6-8-13-10(12)9(11)7-4-2/h4,9,11H,2-3,5-8H2,1H3
InChIKeyJPNCLVHJEKDQNK-UHFFFAOYSA-N
XLogP2.40
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity154

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Icosabutate
CID 78210211
Ethyl 2-hydroxypent-4-enoate
CID 10986362
[(Z)-oct-5-enyl] 2-hydroxybutanoate
CID 71455451
[(E)-oct-3-enyl] 2-hydroxybutanoate
CID 71460897
[(E)-oct-5-enyl] 2-hydroxybutanoate
CID 71460898
[(Z)-oct-3-enyl] 2-hydroxybutanoate
CID 71462591
[(E)-oct-4-enyl] 2-hydroxybutanoate
CID 71462592
methyl (2R)-2-hydroxypent-4-enoate
CID 13397315
[(Z)-oct-4-enyl] 2-hydroxybutanoate
CID 71457233
(2R,3S,5E,9R)-3,9-dihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one
CID 72946877
(S)-2-((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyloxy)butanoic acid
CID 49787412
ethyl (2S)-2-hydroxypent-4-enoate
CID 13641069

Frequently Asked Questions

What is the IUPAC name of Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate?
The IUPAC name of Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate (CID 21862973) is pentyl 2-hydroxypent-4-enoate.
What is the SMILES notation for Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate?
The canonical SMILES for Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate is CCCCCOC(=O)C(CC=C)O.
What is the InChIKey of Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate?
The InChIKey is JPNCLVHJEKDQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-5-6-8-13-10(12)9(11)7-4-2/h4,9,11H,2-3,5-8H2,1H3.
What are the key properties of Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate?
Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate has a molecular weight of 186.25 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Prop-2-EN-1-YL 2-(3-methylbutoxy)acetate is sourced from PubChem (CID 21862973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).