4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate

C19H32O4 — CID 91697871

IUPAC4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
SMILESCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CCCC1
InChIInChI=1S/C19H32O4/c1-2-3-4-5-6-7-10-15-22-18(20)13-14-19(21)23-16-17-11-8-9-12-17/h13-14,17H,2-12,15-16H2,1H3/b14-13+
InChIKeyFALXZRGXMIHCDW-BUHFOSPRSA-N
MW324.46 g/mol
LogP4.57
Rot. Bonds12

About 4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate

4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate (PubChem CID 91697871) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
PubChem CID91697871
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate
SMILESCCCCCCCCCOC(=O)/C=C/C(=O)OCC1CCCC1
InChIInChI=1S/C19H32O4/c1-2-3-4-5-6-7-10-15-22-18(20)13-14-19(21)23-16-17-11-8-9-12-17/h13-14,17H,2-12,15-16H2,1H3/b14-13+
InChIKeyFALXZRGXMIHCDW-BUHFOSPRSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-(cyclohexylmethyl) 1-O-heptadecyl (E)-but-2-enedioate
CID 91700938
4-O-[(2-chlorocyclohexyl)methyl] 1-O-hexyl (E)-but-2-enedioate
CID 91700643
dihexyl (Z)-but-2-enedioate
CID 5271573
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
4-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl (E)-but-2-enedioate
CID 91700431
4-O-(cyclopentylmethyl) 1-O-(4-methylpentyl) (E)-but-2-enedioate
CID 91698443
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
CID 87328698
CID 87328698

Frequently Asked Questions

What is the IUPAC name of 4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate (CID 91697871) is 4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate is CCCCCCCCCOC(=O)/C=C/C(=O)OCC1CCCC1.
What is the InChIKey of 4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate?
The InChIKey is FALXZRGXMIHCDW-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H32O4/c1-2-3-4-5-6-7-10-15-22-18(20)13-14-19(21)23-16-17-11-8-9-12-17/h13-14,17H,2-12,15-16H2,1H3/b14-13+.
What are the key properties of 4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate?
4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate has a molecular weight of 324.46 g/mol, XLogP of 4.57, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(cyclopentylmethyl) 1-O-nonyl (E)-but-2-enedioate is sourced from PubChem (CID 91697871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).