methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate

C13H26O3 — CID 80558570

IUPACmethyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate
SMILESCCCCCC(C)C(O)(C(=O)OC)C(C)C
InChIInChI=1S/C13H26O3/c1-6-7-8-9-11(4)13(15,10(2)3)12(14)16-5/h10-11,15H,6-9H2,1-5H3
InChIKeyHZCZRIDRBJKFRU-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.76
Rot. Bonds7

About methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate

methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate (PubChem CID 80558570) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate
PubChem CID80558570
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Namemethyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate
SMILESCCCCCC(C)C(O)(C(=O)OC)C(C)C
InChIInChI=1S/C13H26O3/c1-6-7-8-9-11(4)13(15,10(2)3)12(14)16-5/h10-11,15H,6-9H2,1-5H3
InChIKeyHZCZRIDRBJKFRU-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate
CID 79298011
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
methyl 2,2,3,3,4-pentamethylundecanoate
CID 129069590
methyl 2,2,3-trimethylheptanoate
CID 87200659
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
2-hydroxy-3-methyl-2-propan-2-ylhexanoic acid
CID 79303936
methyl 2-propan-2-yl-2-silyldecanoate
CID 174849374
(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate
CID 141220667
(2-hydroxy-3-methyldecan-2-yl) 2-methylprop-2-enoate
CID 87380512

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate?
The IUPAC name of methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate (CID 80558570) is methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate.
What is the SMILES notation for methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate?
The canonical SMILES for methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate is CCCCCC(C)C(O)(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate?
The InChIKey is HZCZRIDRBJKFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-6-7-8-9-11(4)13(15,10(2)3)12(14)16-5/h10-11,15H,6-9H2,1-5H3.
What are the key properties of methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate?
methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate has a molecular weight of 230.35 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate is sourced from PubChem (CID 80558570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).