hydroxymethyl pent-4-enoate

C6H10O3 — CID 175918381

IUPAChydroxymethyl pent-4-enoate
SMILESC=CCCC(=O)OCO
InChIInChI=1S/C6H10O3/c1-2-3-4-6(8)9-5-7/h2,7H,1,3-5H2
InChIKeyDADDXWZXTBMALN-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.45
Rot. Bonds4

About hydroxymethyl pent-4-enoate

hydroxymethyl pent-4-enoate (PubChem CID 175918381) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is hydroxymethyl pent-4-enoate.

Molecular Properties

Compound Namehydroxymethyl pent-4-enoate
PubChem CID175918381
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Namehydroxymethyl pent-4-enoate
SMILESC=CCCC(=O)OCO
InChIInChI=1S/C6H10O3/c1-2-3-4-6(8)9-5-7/h2,7H,1,3-5H2
InChIKeyDADDXWZXTBMALN-UHFFFAOYSA-N
XLogP0.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

aminomethyl pent-4-enoate
CID 123806014
pent-4-enyl pent-4-enoate
CID 86018729
ethyl pent-4-enoate;dihydrochloride
CID 175912482
[2-(methylamino)-2-oxoethyl] pent-4-enoate
CID 163471503
1,1,2,2,2-pentadeuterioethyl pent-4-enoate
CID 169445408
bis(2-methylidenehex-5-enyl) butanedioate
CID 88717652
bis(hydroxymethyl) pentanedioate
CID 56975769
bis(hydroxymethyl) hexanedioate
CID 22892542
2-hydroxyethyl dec-9-enoate
CID 87084822
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
but-3-enyl hept-6-enoate
CID 86101121
bis(pent-4-enyl) decanedioate
CID 91694638

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl pent-4-enoate?
The IUPAC name of hydroxymethyl pent-4-enoate (CID 175918381) is hydroxymethyl pent-4-enoate.
What is the SMILES notation for hydroxymethyl pent-4-enoate?
The canonical SMILES for hydroxymethyl pent-4-enoate is C=CCCC(=O)OCO.
What is the InChIKey of hydroxymethyl pent-4-enoate?
The InChIKey is DADDXWZXTBMALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-2-3-4-6(8)9-5-7/h2,7H,1,3-5H2.
What are the key properties of hydroxymethyl pent-4-enoate?
hydroxymethyl pent-4-enoate has a molecular weight of 130.14 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl pent-4-enoate is sourced from PubChem (CID 175918381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).