bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate

C17H34O5 — CID 87610614

IUPACbis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate
SMILESCC(CO)C(OC(=O)OC(C(C)CO)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H34O5/c1-11(9-18)13(16(3,4)5)21-15(20)22-14(12(2)10-19)17(6,7)8/h11-14,18-19H,9-10H2,1-8H3
InChIKeyAKXMSFNSENKINL-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.23
Rot. Bonds6

About bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate

bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate (PubChem CID 87610614) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate.

Molecular Properties

Compound Namebis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate
PubChem CID87610614
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Namebis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate
SMILESCC(CO)C(OC(=O)OC(C(C)CO)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H34O5/c1-11(9-18)13(16(3,4)5)21-15(20)22-14(12(2)10-19)17(6,7)8/h11-14,18-19H,9-10H2,1-8H3
InChIKeyAKXMSFNSENKINL-UHFFFAOYSA-N
XLogP3.23
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bis(1-hydroxypropan-2-yl) carbonate
CID 87589930
ethyl 5-hydroxy-3-methoxy-2,2,4-trimethylpentanoate
CID 175336768
N-(4-hydroxy-3-methylbutan-2-yl)-2,2-dimethylpropanamide
CID 115734890
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
(2S)-2-amino-N-(4-hydroxy-3-methylbutan-2-yl)-3,3-dimethylbutanamide
CID 104865654
bis(2,4-dimethylpentan-3-yl) carbonate
CID 87168840
tert-butyl N-[(4-hydroxy-3-methylbutan-2-yl)amino]carbamate
CID 174652881
methyl 4-(1-hydroxypropan-2-yl)-5,5-dimethylhexanoate
CID 174747594
bis(1-chloro-2,2-dimethylpropyl) carbonate
CID 87652790
2-bromo-N-(4-hydroxy-3-methylbutan-2-yl)-2-methylpropanamide
CID 114329161
methyl (2,2,4-trimethyl-1-oxopentan-3-yl) carbonate
CID 57118798
[(4R)-4-amino-2,2-dimethylpentan-3-yl] carbamate
CID 87581677

Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate?
The IUPAC name of bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate (CID 87610614) is bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate.
What is the SMILES notation for bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate?
The canonical SMILES for bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate is CC(CO)C(OC(=O)OC(C(C)CO)C(C)(C)C)C(C)(C)C.
What is the InChIKey of bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate?
The InChIKey is AKXMSFNSENKINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5/c1-11(9-18)13(16(3,4)5)21-15(20)22-14(12(2)10-19)17(6,7)8/h11-14,18-19H,9-10H2,1-8H3.
What are the key properties of bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate?
bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate has a molecular weight of 318.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxy-2,4,4-trimethylpentan-3-yl) carbonate is sourced from PubChem (CID 87610614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).