methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate

C15H28O4 — CID 2750558

IUPACmethyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate
SMILESCCC(O)(CC)C1(C)CCC(C(=O)OC)C(C)(C)O1
InChIInChI=1S/C15H28O4/c1-7-15(17,8-2)14(5)10-9-11(12(16)18-6)13(3,4)19-14/h11,17H,7-10H2,1-6H3
InChIKeyIVCYUKRQVKOTOV-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.67
Rot. Bonds4

About methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate

methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate (PubChem CID 2750558) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate
PubChem CID2750558
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Namemethyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate
SMILESCCC(O)(CC)C1(C)CCC(C(=O)OC)C(C)(C)O1
InChIInChI=1S/C15H28O4/c1-7-15(17,8-2)14(5)10-9-11(12(16)18-6)13(3,4)19-14/h11,17H,7-10H2,1-6H3
InChIKeyIVCYUKRQVKOTOV-UHFFFAOYSA-N
XLogP2.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R)-2,2-dimethoxycyclobutane-1-carboxylate
CID 124705910
cis-methyl (1S,3R)-3-amino-2,2,3-trimethylcyclopentane-1-carboxylate
CID 10986985
methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 23270331
methyl 3-methoxy-2,2,3-trimethylcyclopentane-1-carboxylate
CID 58476988
methyl 2,2,6,6-tetramethyl-5-oxooxane-3-carboxylate
CID 141382911
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
2-ethyl-2-methoxy-1-(2,2,5,5-tetramethyloxolan-3-yl)butan-1-one
CID 114622560
cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 6542164
trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate
CID 96839903
3-[(1R,3S)-3-methoxycarbonyl-1,2,2-trimethylcyclopentyl]propanoic acid
CID 67442387
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate?
The IUPAC name of methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate (CID 2750558) is methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate.
What is the SMILES notation for methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate?
The canonical SMILES for methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate is CCC(O)(CC)C1(C)CCC(C(=O)OC)C(C)(C)O1.
What is the InChIKey of methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate?
The InChIKey is IVCYUKRQVKOTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-7-15(17,8-2)14(5)10-9-11(12(16)18-6)13(3,4)19-14/h11,17H,7-10H2,1-6H3.
What are the key properties of methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate?
methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate has a molecular weight of 272.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-hydroxypentan-3-yl)-2,2,6-trimethyloxane-3-carboxylate is sourced from PubChem (CID 2750558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).