[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate

C12H22O3 — CID 102031131

IUPAC[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate
SMILESC=C[C@H](O)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-5-10(13)8-6-7-9-15-11(14)12(2,3)4/h5,10,13H,1,6-9H2,2-4H3/t10-/m0/s1
InChIKeyUKHBNRHPOLNPPF-JTQLQIEISA-N
MW214.31 g/mol
LogP2.29
Rot. Bonds6

About [(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate

[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate (PubChem CID 102031131) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is [(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate
PubChem CID102031131
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Name[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate
SMILESC=C[C@H](O)CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-5-10(13)8-6-7-9-15-11(14)12(2,3)4/h5,10,13H,1,6-9H2,2-4H3/t10-/m0/s1
InChIKeyUKHBNRHPOLNPPF-JTQLQIEISA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
5-(1-hydroxyprop-2-enylamino)pentyl 2,2-dimethylpropanoate
CID 134504834
5-methylheptyl 2,2-dimethylpropanoate
CID 174762068
6-prop-2-enoyloxyhexan-2-yl 2,2-dimethylpropanoate
CID 175274876
heptadecyl 2,2-dimethylpropanoate
CID 568514
[(6S,7R)-7-chloro-6-hydroxy-4-oxododec-11-enyl] 2,2-dimethylpropanoate
CID 178184690
[5-(2,2-dimethylpropanoyloxy)-4-methylpentyl] 2,2-dimethylpropanoate
CID 151303076
zinc bis(pentyl 2,2-dimethylpropanoate)
CID 10971564
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
(7-cyano-7-trimethylsilylheptyl) 2,2-dimethylpropanoate
CID 10913523
2-prop-2-enoxyethyl 2,2-dimethylpropanoate
CID 89277080
(9R)-9-hydroxyundec-10-enoic acid
CID 24874221

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate (CID 102031131) is [(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate is C=C[C@H](O)CCCCOC(=O)C(C)(C)C.
What is the InChIKey of [(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate?
The InChIKey is UKHBNRHPOLNPPF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22O3/c1-5-10(13)8-6-7-9-15-11(14)12(2,3)4/h5,10,13H,1,6-9H2,2-4H3/t10-/m0/s1.
What are the key properties of [(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate?
[(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate has a molecular weight of 214.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxyhept-6-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102031131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).