1,2,3-trimethoxy-4-methylpentane

C9H20O3 — CID 23384640

IUPAC1,2,3-trimethoxy-4-methylpentane
SMILESCOCC(OC)C(OC)C(C)C
InChIInChI=1S/C9H20O3/c1-7(2)9(12-5)8(11-4)6-10-3/h7-9H,6H2,1-5H3
InChIKeyIZWDYKISWQKPBD-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.32
Rot. Bonds6

About 1,2,3-trimethoxy-4-methylpentane

1,2,3-trimethoxy-4-methylpentane (PubChem CID 23384640) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1,2,3-trimethoxy-4-methylpentane.

Molecular Properties

Compound Name1,2,3-trimethoxy-4-methylpentane
PubChem CID23384640
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name1,2,3-trimethoxy-4-methylpentane
SMILESCOCC(OC)C(OC)C(C)C
InChIInChI=1S/C9H20O3/c1-7(2)9(12-5)8(11-4)6-10-3/h7-9H,6H2,1-5H3
InChIKeyIZWDYKISWQKPBD-UHFFFAOYSA-N
XLogP1.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-1,2,3,4,5-pentamethoxypentane
CID 90327969
1,2,3,4,5-pentamethoxyhexane
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1,2,3,4,5-pentamethoxy-6-propan-2-yloxyhexane
CID 123753623
(3R,4R,5S)-1,2,3,4,6-pentamethoxy-5-propan-2-yloxyhexane
CID 88544683
(2R,3R,4S,5S)-1,2,4,5,6-pentamethoxyhexan-3-ol
CID 15689262
(3S)-1,2,3-trimethoxypentane
CID 167509153
3,4,5-trimethoxy-2,6-dimethylheptane
CID 58100186
methyl 2,4,5,6,7-pentamethoxyheptanoate
CID 582206
CID 59269731
CID 59269731
4-methoxy-3-(methoxymethyl)-2,6-dimethylheptane
CID 141015062
(2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid
CID 25209635
2,4-dimethoxy-3-methylbutan-1-amine
CID 116503390

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-4-methylpentane?
The IUPAC name of 1,2,3-trimethoxy-4-methylpentane (CID 23384640) is 1,2,3-trimethoxy-4-methylpentane.
What is the SMILES notation for 1,2,3-trimethoxy-4-methylpentane?
The canonical SMILES for 1,2,3-trimethoxy-4-methylpentane is COCC(OC)C(OC)C(C)C.
What is the InChIKey of 1,2,3-trimethoxy-4-methylpentane?
The InChIKey is IZWDYKISWQKPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-7(2)9(12-5)8(11-4)6-10-3/h7-9H,6H2,1-5H3.
What are the key properties of 1,2,3-trimethoxy-4-methylpentane?
1,2,3-trimethoxy-4-methylpentane has a molecular weight of 176.26 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-4-methylpentane is sourced from PubChem (CID 23384640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).