(2-hydroxy-2-methylhexan-3-yl) acetate

C9H18O3 — CID 140977252

IUPAC(2-hydroxy-2-methylhexan-3-yl) acetate
SMILESCCCC(OC(C)=O)C(C)(C)O
InChIInChI=1S/C9H18O3/c1-5-6-8(9(3,4)11)12-7(2)10/h8,11H,5-6H2,1-4H3
InChIKeyQKCDPKYRMHFPQZ-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.49
Rot. Bonds4

About (2-hydroxy-2-methylhexan-3-yl) acetate

(2-hydroxy-2-methylhexan-3-yl) acetate (PubChem CID 140977252) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2-hydroxy-2-methylhexan-3-yl) acetate.

Molecular Properties

Compound Name(2-hydroxy-2-methylhexan-3-yl) acetate
PubChem CID140977252
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2-hydroxy-2-methylhexan-3-yl) acetate
SMILESCCCC(OC(C)=O)C(C)(C)O
InChIInChI=1S/C9H18O3/c1-5-6-8(9(3,4)11)12-7(2)10/h8,11H,5-6H2,1-4H3
InChIKeyQKCDPKYRMHFPQZ-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(313C)heptan-4-yl acetate
CID 117065532
ethane;3-methoxy-2-methylhexan-2-ol
CID 171072389
1-bromopentan-2-yl acetate
CID 14264119
[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
CID 5287445
chromium(2+);2-methanidyl-2-methylpropane;pentan-2-yl acetate
CID 88738634
[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate
CID 24801245
azane;pentan-2-yl acetate
CID 174372937
1-aminobutyl acetate
CID 22643639
(1-acetyloxy-1,1-dihydroxybutan-2-yl) acetate
CID 21451125
(1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate
CID 23194390
1,1,1-trimethoxydecan-2-yl acetate
CID 151973856
2,2-dimethylhexan-3-yl N-methylcarbamate
CID 175749324

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylhexan-3-yl) acetate?
The IUPAC name of (2-hydroxy-2-methylhexan-3-yl) acetate (CID 140977252) is (2-hydroxy-2-methylhexan-3-yl) acetate.
What is the SMILES notation for (2-hydroxy-2-methylhexan-3-yl) acetate?
The canonical SMILES for (2-hydroxy-2-methylhexan-3-yl) acetate is CCCC(OC(C)=O)C(C)(C)O.
What is the InChIKey of (2-hydroxy-2-methylhexan-3-yl) acetate?
The InChIKey is QKCDPKYRMHFPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-6-8(9(3,4)11)12-7(2)10/h8,11H,5-6H2,1-4H3.
What are the key properties of (2-hydroxy-2-methylhexan-3-yl) acetate?
(2-hydroxy-2-methylhexan-3-yl) acetate has a molecular weight of 174.24 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylhexan-3-yl) acetate is sourced from PubChem (CID 140977252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).