1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene

C18H30O4 — CID 174713476

IUPAC1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene
SMILESCCCC(CO)C(=O)OC(C)COC.Cc1ccc(C)cc1
InChIInChI=1S/C10H20O4.C8H10/c1-4-5-9(6-11)10(12)14-8(2)7-13-3;1-7-3-5-8(2)6-4-7/h8-9,11H,4-7H2,1-3H3;3-6H,1-2H3
InChIKeyLYECLGDDRYWYGK-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.28
Rot. Bonds7

About 1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene

1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene (PubChem CID 174713476) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene
PubChem CID174713476
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene
SMILESCCCC(CO)C(=O)OC(C)COC.Cc1ccc(C)cc1
InChIInChI=1S/C10H20O4.C8H10/c1-4-5-9(6-11)10(12)14-8(2)7-13-3;1-7-3-5-8(2)6-4-7/h8-9,11H,4-7H2,1-3H3;3-6H,1-2H3
InChIKeyLYECLGDDRYWYGK-UHFFFAOYSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene?
The IUPAC name of 1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene (CID 174713476) is 1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene.
What is the SMILES notation for 1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene?
The canonical SMILES for 1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene is CCCC(CO)C(=O)OC(C)COC.Cc1ccc(C)cc1.
What is the InChIKey of 1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene?
The InChIKey is LYECLGDDRYWYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4.C8H10/c1-4-5-9(6-11)10(12)14-8(2)7-13-3;1-7-3-5-8(2)6-4-7/h8-9,11H,4-7H2,1-3H3;3-6H,1-2H3.
What are the key properties of 1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene?
1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene has a molecular weight of 310.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-(hydroxymethyl)pentanoate;1,4-xylene is sourced from PubChem (CID 174713476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).