oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate

C15H26O3 — CID 90834463

IUPACoxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate
SMILESC=CC(C)(C)CC(C)(CC)C(=O)OC1CCCO1
InChIInChI=1S/C15H26O3/c1-6-14(3,4)11-15(5,7-2)13(16)18-12-9-8-10-17-12/h6,12H,1,7-11H2,2-5H3
InChIKeyJKVPTTZWAFDPOR-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.68
Rot. Bonds6

About oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate

oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate (PubChem CID 90834463) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate.

Molecular Properties

Compound Nameoxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate
PubChem CID90834463
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Nameoxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate
SMILESC=CC(C)(C)CC(C)(CC)C(=O)OC1CCCO1
InChIInChI=1S/C15H26O3/c1-6-14(3,4)11-15(5,7-2)13(16)18-12-9-8-10-17-12/h6,12H,1,7-11H2,2-5H3
InChIKeyJKVPTTZWAFDPOR-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-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

Related Compounds

oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
oxolan-2-yl 2-methyl-2-(methylamino)pentanoate
CID 170233945
oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 90142707
1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 54232964
oxan-2-yl 2-bromo-2-methylpropanoate
CID 12570457
2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
bis(oxolan-2-yl) (E)-but-2-enedioate
CID 70212564
2-methylprop-2-enoic acid;oxolan-2-yl prop-2-enoate
CID 159532508
oxolan-2-yl 2-(prop-2-enoxymethyl)prop-2-enoate
CID 134229836
oxan-2-yl butanoate
CID 14932559
2-ethyl-2,4,6,8,8-pentamethyl-9-(1-methylcyclohexyl)-4-(oxan-2-yloxycarbonyl)-9-oxononanoic acid;naphthalene
CID 160577995
(2-oxooxolan-3-yl) 2-ethyl-2,4,4-trimethylpentanoate
CID 146917504

Frequently Asked Questions

What is the IUPAC name of oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate?
The IUPAC name of oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate (CID 90834463) is oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate.
What is the SMILES notation for oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate?
The canonical SMILES for oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate is C=CC(C)(C)CC(C)(CC)C(=O)OC1CCCO1.
What is the InChIKey of oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate?
The InChIKey is JKVPTTZWAFDPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-14(3,4)11-15(5,7-2)13(16)18-12-9-8-10-17-12/h6,12H,1,7-11H2,2-5H3.
What are the key properties of oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate?
oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-yl 2-ethyl-2,4,4-trimethylhex-5-enoate is sourced from PubChem (CID 90834463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).