ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate

C17H32O2 — CID 129190929

IUPACethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate
SMILESCCOC(=O)CCC(C)(/C=C\CC(C)(C)CC)CC
InChIInChI=1S/C17H32O2/c1-7-16(4,5)12-10-13-17(6,8-2)14-11-15(18)19-9-3/h10,13H,7-9,11-12,14H2,1-6H3/b13-10-
InChIKeyBSMHDIFXGPAYPQ-RAXLEYEMSA-N
MW268.44 g/mol
LogP5.13
Rot. Bonds9

About ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate

ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate (PubChem CID 129190929) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate
PubChem CID129190929
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Nameethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate
SMILESCCOC(=O)CCC(C)(/C=C\CC(C)(C)CC)CC
InChIInChI=1S/C17H32O2/c1-7-16(4,5)12-10-13-17(6,8-2)14-11-15(18)19-9-3/h10,13H,7-9,11-12,14H2,1-6H3/b13-10-
InChIKeyBSMHDIFXGPAYPQ-RAXLEYEMSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate 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 (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate?
The IUPAC name of ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate (CID 129190929) is ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate.
What is the SMILES notation for ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate?
The canonical SMILES for ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate is CCOC(=O)CCC(C)(/C=C\CC(C)(C)CC)CC.
What is the InChIKey of ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate?
The InChIKey is BSMHDIFXGPAYPQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H32O2/c1-7-16(4,5)12-10-13-17(6,8-2)14-11-15(18)19-9-3/h10,13H,7-9,11-12,14H2,1-6H3/b13-10-.
What are the key properties of ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate?
ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate has a molecular weight of 268.44 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-ethyl-4,8,8-trimethyldec-5-enoate is sourced from PubChem (CID 129190929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).