3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid

C14H24O5 — CID 173306040

IUPAC3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid
SMILESCC=CCC(C(=O)OCC(C)(C)CO)C(C)C(=O)O
InChIInChI=1S/C14H24O5/c1-5-6-7-11(10(2)12(16)17)13(18)19-9-14(3,4)8-15/h5-6,10-11,15H,7-9H2,1-4H3,(H,16,17)
InChIKeyXZOOXDSLVVIZCU-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.85
Rot. Bonds8

About 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid

3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid (PubChem CID 173306040) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid
PubChem CID173306040
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid
SMILESCC=CCC(C(=O)OCC(C)(C)CO)C(C)C(=O)O
InChIInChI=1S/C14H24O5/c1-5-6-7-11(10(2)12(16)17)13(18)19-9-14(3,4)8-15/h5-6,10-11,15H,7-9H2,1-4H3,(H,16,17)
InChIKeyXZOOXDSLVVIZCU-UHFFFAOYSA-N
XLogP1.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid 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

(E)-2-[(E)-but-2-enyl]-3-methylhept-5-enoic acid
CID 20820807
(Z,2S)-2-aminohex-4-enoic acid
CID 91998876
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid
CID 5282047
2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oct-6-enoic acid
CID 175259858
4-(methoxymethoxy)-2,3-dimethyl-4-oxobutanoic acid
CID 23550695
2,2-dimethyl-3-[(E)-pent-2-en-3-yl]oxypropan-1-ol
CID 134997394
(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
CID 162710728
(E)-2-methylhex-4-enamide
CID 126589197
2-(2,2-dimethylpropyl)-3-methylbutanedioic acid;pentadecakis(yttrium)
CID 161214648
2-bromohex-4-enoic acid
CID 57026294
dipropan-2-yl 2-[(E)-but-2-enyl]propanedioate
CID 103972693

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid?
The IUPAC name of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid (CID 173306040) is 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid.
What is the SMILES notation for 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid?
The canonical SMILES for 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid is CC=CCC(C(=O)OCC(C)(C)CO)C(C)C(=O)O.
What is the InChIKey of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid?
The InChIKey is XZOOXDSLVVIZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-6-7-11(10(2)12(16)17)13(18)19-9-14(3,4)8-15/h5-6,10-11,15H,7-9H2,1-4H3,(H,16,17).
What are the key properties of 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid?
3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2,2-dimethylpropoxy)carbonyl-2-methylhept-5-enoic acid is sourced from PubChem (CID 173306040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).