4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate

C12H20O5 — CID 159609621

IUPAC4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCO)C(=O)OCCCCC
InChIInChI=1S/C12H20O5/c1-3-4-5-7-17-12(15)10(2)9-11(14)16-8-6-13/h13H,2-9H2,1H3
InChIKeyNIAHKISDIDJZMF-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.20
Rot. Bonds9

About 4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate

4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate (PubChem CID 159609621) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
PubChem CID159609621
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCO)C(=O)OCCCCC
InChIInChI=1S/C12H20O5/c1-3-4-5-7-17-12(15)10(2)9-11(14)16-8-6-13/h13H,2-9H2,1H3
InChIKeyNIAHKISDIDJZMF-UHFFFAOYSA-N
XLogP1.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dipentyl 2-methylidenebutanedioate
CID 18618577
dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
dioctyl 2-methylidenebutanedioate;2-methylbuta-1,3-diene
CID 174651213
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227
dodecyl 4-hydroxy-2-methylidenebutanoate
CID 161475812
1-O-[2-(methylsulfanylamino)ethyl] 4-O-octyl 2-methylidenebutanedioate
CID 155259704
1-O-(2,3-dihydroxypropyl) 4-O-dodecyl 2-methylidenebutanedioate
CID 71341292
pentyl 2-(hydroxymethyl)prop-2-enoate
CID 54519324
hexyl 2-(2-hydroxyethoxy)prop-2-enoate
CID 87769838
2-hydroxyethyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 22757411

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate?
The IUPAC name of 4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate (CID 159609621) is 4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate?
The canonical SMILES for 4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate is C=C(CC(=O)OCCO)C(=O)OCCCCC.
What is the InChIKey of 4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate?
The InChIKey is NIAHKISDIDJZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-4-5-7-17-12(15)10(2)9-11(14)16-8-6-13/h13H,2-9H2,1H3.
What are the key properties of 4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate?
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate is sourced from PubChem (CID 159609621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).