1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate

C14H24O5 — CID 154097898

IUPAC1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate
SMILESCCCCCC(CC)OC(=O)C=CC(=O)OCCO
InChIInChI=1S/C14H24O5/c1-3-5-6-7-12(4-2)19-14(17)9-8-13(16)18-11-10-15/h8-9,12,15H,3-7,10-11H2,1-2H3
InChIKeyVZLBQYKKXAIDGD-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.98
Rot. Bonds10

About 1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate

1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate (PubChem CID 154097898) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate
PubChem CID154097898
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate
SMILESCCCCCC(CC)OC(=O)C=CC(=O)OCCO
InChIInChI=1S/C14H24O5/c1-3-5-6-7-12(4-2)19-14(17)9-8-13(16)18-11-10-15/h8-9,12,15H,3-7,10-11H2,1-2H3
InChIKeyVZLBQYKKXAIDGD-UHFFFAOYSA-N
XLogP1.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.98
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

1-O-decyl 4-O-pentan-3-yl (E)-but-2-enedioate
CID 91737504
4-O-pentan-3-yl 1-O-undecyl (E)-but-2-enedioate
CID 91709992
1-O-decyl 4-O-(6-ethyloctan-3-yl) (E)-but-2-enedioate
CID 91698439
didodecan-5-yl (E)-but-2-enedioate
CID 87334763
4-O-pentan-3-yl 1-O-propyl (E)-but-2-enedioate
CID 91717412
(2Z,4Z)-6-octan-3-yloxy-6-oxohexa-2,4-dienoic acid
CID 174812128
1-O-nonyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91735998
1-O-heptyl 4-O-octan-4-yl (E)-but-2-enedioate
CID 91732442
1-O-heptyl 4-O-(1-methoxydecan-4-yl) (E)-but-2-enedioate
CID 91732294
ethanol;octan-3-yl prop-2-enoate
CID 158914224
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate (CID 154097898) is 1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate is CCCCCC(CC)OC(=O)C=CC(=O)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate?
The InChIKey is VZLBQYKKXAIDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-3-5-6-7-12(4-2)19-14(17)9-8-13(16)18-11-10-15/h8-9,12,15H,3-7,10-11H2,1-2H3.
What are the key properties of 1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate?
1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate has a molecular weight of 272.34 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 4-O-octan-3-yl but-2-enedioate is sourced from PubChem (CID 154097898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).