2-methyloctan-3-yl 4-hydroxyoctanoate

C17H34O3 — CID 87363154

IUPAC2-methyloctan-3-yl 4-hydroxyoctanoate
SMILESCCCCCC(OC(=O)CCC(O)CCCC)C(C)C
InChIInChI=1S/C17H34O3/c1-5-7-9-11-16(14(3)4)20-17(19)13-12-15(18)10-8-6-2/h14-16,18H,5-13H2,1-4H3
InChIKeyXTCRCSAAWANNCW-UHFFFAOYSA-N
MW286.46 g/mol
LogP4.47
Rot. Bonds12

About 2-methyloctan-3-yl 4-hydroxyoctanoate

2-methyloctan-3-yl 4-hydroxyoctanoate (PubChem CID 87363154) has the molecular formula C17H34O3 and a molecular weight of 286.46 g/mol. Its IUPAC name is 2-methyloctan-3-yl 4-hydroxyoctanoate.

Molecular Properties

Compound Name2-methyloctan-3-yl 4-hydroxyoctanoate
PubChem CID87363154
Molecular FormulaC17H34O3
Molecular Weight286.46 g/mol
Exact Mass286.25
IUPAC Name2-methyloctan-3-yl 4-hydroxyoctanoate
SMILESCCCCCC(OC(=O)CCC(O)CCCC)C(C)C
InChIInChI=1S/C17H34O3/c1-5-7-9-11-16(14(3)4)20-17(19)13-12-15(18)10-8-6-2/h14-16,18H,5-13H2,1-4H3
InChIKeyXTCRCSAAWANNCW-UHFFFAOYSA-N
XLogP4.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 54.47
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

propan-2-yl 5-hydroxydodecanoate
CID 14065444
methyl 4-hydroxyoctadecanoate
CID 559005
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
2-methylheptan-3-yl hydrogen carbonate
CID 87132104
tert-butyl (4S)-4-hydroxyoctanoate
CID 102278482
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
dipropan-2-yl 4-hydroxyheptanedioate
CID 14639378
decanoyl 7-hydroxyoctacosanoate
CID 91199944
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681

Frequently Asked Questions

What is the IUPAC name of 2-methyloctan-3-yl 4-hydroxyoctanoate?
The IUPAC name of 2-methyloctan-3-yl 4-hydroxyoctanoate (CID 87363154) is 2-methyloctan-3-yl 4-hydroxyoctanoate.
What is the SMILES notation for 2-methyloctan-3-yl 4-hydroxyoctanoate?
The canonical SMILES for 2-methyloctan-3-yl 4-hydroxyoctanoate is CCCCCC(OC(=O)CCC(O)CCCC)C(C)C.
What is the InChIKey of 2-methyloctan-3-yl 4-hydroxyoctanoate?
The InChIKey is XTCRCSAAWANNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3/c1-5-7-9-11-16(14(3)4)20-17(19)13-12-15(18)10-8-6-2/h14-16,18H,5-13H2,1-4H3.
What are the key properties of 2-methyloctan-3-yl 4-hydroxyoctanoate?
2-methyloctan-3-yl 4-hydroxyoctanoate has a molecular weight of 286.46 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctan-3-yl 4-hydroxyoctanoate is sourced from PubChem (CID 87363154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).