ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate

C17H29NO5 — CID 135005800

IUPACethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
SMILESC=C(C[C@H](C=O)CCCCNC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H29NO5/c1-6-22-15(20)13(2)11-14(12-19)9-7-8-10-18-16(21)23-17(3,4)5/h12,14H,2,6-11H2,1,3-5H3,(H,18,21)/t14-/m1/s1
InChIKeySPKYPOCTKLWPJH-CQSZACIVSA-N
MW327.42 g/mol
LogP3.01
Rot. Bonds10

About ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate

ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate (PubChem CID 135005800) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate.

Molecular Properties

Compound Nameethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
PubChem CID135005800
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nameethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
SMILESC=C(C[C@H](C=O)CCCCNC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C17H29NO5/c1-6-22-15(20)13(2)11-14(12-19)9-7-8-10-18-16(21)23-17(3,4)5/h12,14H,2,6-11H2,1,3-5H3,(H,18,21)/t14-/m1/s1
InChIKeySPKYPOCTKLWPJH-CQSZACIVSA-N
XLogP3.01
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
The IUPAC name of ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate (CID 135005800) is ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate.
What is the SMILES notation for ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
The canonical SMILES for ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate is C=C(C[C@H](C=O)CCCCNC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
The InChIKey is SPKYPOCTKLWPJH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H29NO5/c1-6-22-15(20)13(2)11-14(12-19)9-7-8-10-18-16(21)23-17(3,4)5/h12,14H,2,6-11H2,1,3-5H3,(H,18,21)/t14-/m1/s1.
What are the key properties of ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate has a molecular weight of 327.42 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-formyl-2-methylidene-8-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate is sourced from PubChem (CID 135005800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).