ethyl 5-hydroxy-2,2-dimethyloct-7-enoate

C12H22O3 — CID 101473123

IUPACethyl 5-hydroxy-2,2-dimethyloct-7-enoate
SMILESC=CCC(O)CCC(C)(C)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-10(13)8-9-12(3,4)11(14)15-6-2/h5,10,13H,1,6-9H2,2-4H3
InChIKeyZLBPCGUVFPIIIQ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.29
Rot. Bonds7

About ethyl 5-hydroxy-2,2-dimethyloct-7-enoate

ethyl 5-hydroxy-2,2-dimethyloct-7-enoate (PubChem CID 101473123) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl 5-hydroxy-2,2-dimethyloct-7-enoate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2,2-dimethyloct-7-enoate
PubChem CID101473123
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl 5-hydroxy-2,2-dimethyloct-7-enoate
SMILESC=CCC(O)CCC(C)(C)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-5-7-10(13)8-9-12(3,4)11(14)15-6-2/h5,10,13H,1,6-9H2,2-4H3
InChIKeyZLBPCGUVFPIIIQ-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-hydroxy-2,2-dimethyloct-7-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

5R-hydroxyrecifeiolide
CID 146682963
5S-hydroxyrecifeiolide
CID 146682964
methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate
CID 101442847
diethyl 2-[(2R,3S)-2-ethenyl-3-hydroxy-4-methylpentyl]propanedioate
CID 134861208
ethyl (6R)-5-hydroxy-2,2,6-trimethyloct-7-enoate
CID 134964543
ethyl (6S)-5-hydroxy-2,2,6-trimethyloct-7-enoate
CID 134964545
(4S,6S)-6-((R)-4-hydroxyhept-6-en-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865230
propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate
CID 162403588
(6R,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one
CID 172014199
(6S,12R)-6-hydroxy-12-methyl-1-oxacyclododec-9-en-2-one
CID 172014200
5-Hydroxy-2,2-bis(prop-1-enyl)heptanoic acid
CID 54184574
(6S,7S,9E,12R)-6-hydroxy-12-isopropyl-7-methyloxacyclododec-9-en-2-one
CID 56949872

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2,2-dimethyloct-7-enoate?
The IUPAC name of ethyl 5-hydroxy-2,2-dimethyloct-7-enoate (CID 101473123) is ethyl 5-hydroxy-2,2-dimethyloct-7-enoate.
What is the SMILES notation for ethyl 5-hydroxy-2,2-dimethyloct-7-enoate?
The canonical SMILES for ethyl 5-hydroxy-2,2-dimethyloct-7-enoate is C=CCC(O)CCC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 5-hydroxy-2,2-dimethyloct-7-enoate?
The InChIKey is ZLBPCGUVFPIIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-5-7-10(13)8-9-12(3,4)11(14)15-6-2/h5,10,13H,1,6-9H2,2-4H3.
What are the key properties of ethyl 5-hydroxy-2,2-dimethyloct-7-enoate?
ethyl 5-hydroxy-2,2-dimethyloct-7-enoate has a molecular weight of 214.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2,2-dimethyloct-7-enoate is sourced from PubChem (CID 101473123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).