(3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate

C18H36O3 — CID 146262073

IUPAC(3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate
SMILESCCC(C)C(O)CC(C)(CC)C(C)(CC)C(C)OC(C)=O
InChIInChI=1S/C18H36O3/c1-9-13(4)16(20)12-17(7,10-2)18(8,11-3)14(5)21-15(6)19/h13-14,16,20H,9-12H2,1-8H3
InChIKeyYTNQUMAMOKWVRG-UHFFFAOYSA-N
MW300.48 g/mol
LogP4.57
Rot. Bonds9

About (3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate

(3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate (PubChem CID 146262073) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is (3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate.

Molecular Properties

Compound Name(3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate
PubChem CID146262073
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name(3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate
SMILESCCC(C)C(O)CC(C)(CC)C(C)(CC)C(C)OC(C)=O
InChIInChI=1S/C18H36O3/c1-9-13(4)16(20)12-17(7,10-2)18(8,11-3)14(5)21-15(6)19/h13-14,16,20H,9-12H2,1-8H3
InChIKeyYTNQUMAMOKWVRG-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7,8-diethyl-10-hydroxy-4,7,8,11-tetramethyltridecan-6-yl) acetate
CID 118461027
3,3-dimethylpentan-2-yl acetate
CID 55253134
2-bromo-2,5-dimethylheptan-4-ol
CID 18920894
4-hydroxy-5-methylheptan-2-one
CID 57287974
[(2S,4R)-4-hydroxy-3-methylhexan-2-yl] acetate
CID 89020975
6-ethyl-3-methylnonane-4,6-diol
CID 87743551
[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
CID 5287445
1-hydroxypropyl acetate
CID 21275092
1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] acetate
CID 137320952
(3-ethoxy-3-methoxypentan-2-yl) acetate
CID 157372291
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
CID 134934783

Frequently Asked Questions

What is the IUPAC name of (3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate?
The IUPAC name of (3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate (CID 146262073) is (3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate.
What is the SMILES notation for (3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate?
The canonical SMILES for (3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate is CCC(C)C(O)CC(C)(CC)C(C)(CC)C(C)OC(C)=O.
What is the InChIKey of (3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate?
The InChIKey is YTNQUMAMOKWVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-9-13(4)16(20)12-17(7,10-2)18(8,11-3)14(5)21-15(6)19/h13-14,16,20H,9-12H2,1-8H3.
What are the key properties of (3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate?
(3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate has a molecular weight of 300.48 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethyl-6-hydroxy-3,4,7-trimethylnonan-2-yl) acetate is sourced from PubChem (CID 146262073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).