methyl 6-hydroxy-2-propylhexanoate

C10H20O3 — CID 176968447

IUPACmethyl 6-hydroxy-2-propylhexanoate
SMILESCCCC(CCCCO)C(=O)OC
InChIInChI=1S/C10H20O3/c1-3-6-9(10(12)13-2)7-4-5-8-11/h9,11H,3-8H2,1-2H3
InChIKeyZKGSDFORBDOCTL-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.74
Rot. Bonds7

About methyl 6-hydroxy-2-propylhexanoate

methyl 6-hydroxy-2-propylhexanoate (PubChem CID 176968447) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is methyl 6-hydroxy-2-propylhexanoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2-propylhexanoate
PubChem CID176968447
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Namemethyl 6-hydroxy-2-propylhexanoate
SMILESCCCC(CCCCO)C(=O)OC
InChIInChI=1S/C10H20O3/c1-3-6-9(10(12)13-2)7-4-5-8-11/h9,11H,3-8H2,1-2H3
InChIKeyZKGSDFORBDOCTL-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.74
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 2-propyltetradecanoate
CID 174361538
methyl 2-undecyltridecanoate
CID 176610383
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
methyl 2-(aminomethyl)pentanoate
CID 65220226
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
methyl (2R)-2-amino-6-hydroxyhexanoate
CID 129365766
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
2-hydroxyethyl 2-propylhexanoate
CID 58491956
hydroxymethyl 2-propyldodecanoate
CID 175526822
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
dimethyl 2,6-dipropyldecanedioate
CID 90334205

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-2-propylhexanoate?
The IUPAC name of methyl 6-hydroxy-2-propylhexanoate (CID 176968447) is methyl 6-hydroxy-2-propylhexanoate.
What is the SMILES notation for methyl 6-hydroxy-2-propylhexanoate?
The canonical SMILES for methyl 6-hydroxy-2-propylhexanoate is CCCC(CCCCO)C(=O)OC.
What is the InChIKey of methyl 6-hydroxy-2-propylhexanoate?
The InChIKey is ZKGSDFORBDOCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-3-6-9(10(12)13-2)7-4-5-8-11/h9,11H,3-8H2,1-2H3.
What are the key properties of methyl 6-hydroxy-2-propylhexanoate?
methyl 6-hydroxy-2-propylhexanoate has a molecular weight of 188.27 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-2-propylhexanoate is sourced from PubChem (CID 176968447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).