3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane

C18H34O4 — CID 89181317

IUPAC3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane
SMILESC#CCOCCC(C)(C)OCCC(C)(C)OC[C@H](C)COC
InChIInChI=1S/C18H34O4/c1-8-11-20-12-9-17(3,4)21-13-10-18(5,6)22-15-16(2)14-19-7/h1,16H,9-15H2,2-7H3/t16-/m1/s1
InChIKeyRUGBTBFOKMOLLG-MRXNPFEDSA-N
MW314.47 g/mol
LogP3.29
Rot. Bonds13

About 3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane

3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane (PubChem CID 89181317) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane.

Molecular Properties

Compound Name3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane
PubChem CID89181317
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane
SMILESC#CCOCCC(C)(C)OCCC(C)(C)OC[C@H](C)COC
InChIInChI=1S/C18H34O4/c1-8-11-20-12-9-17(3,4)21-13-10-18(5,6)22-15-16(2)14-19-7/h1,16H,9-15H2,2-7H3/t16-/m1/s1
InChIKeyRUGBTBFOKMOLLG-MRXNPFEDSA-N
XLogP3.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane?
The IUPAC name of 3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane (CID 89181317) is 3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane.
What is the SMILES notation for 3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane?
The canonical SMILES for 3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane is C#CCOCCC(C)(C)OCCC(C)(C)OC[C@H](C)COC.
What is the InChIKey of 3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane?
The InChIKey is RUGBTBFOKMOLLG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H34O4/c1-8-11-20-12-9-17(3,4)21-13-10-18(5,6)22-15-16(2)14-19-7/h1,16H,9-15H2,2-7H3/t16-/m1/s1.
What are the key properties of 3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane?
3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane has a molecular weight of 314.47 g/mol, XLogP of 3.29, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane is sourced from PubChem (CID 89181317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).