butan-2-yl 4-methoxybutanoate

C9H18O3 — CID 134215761

IUPACbutan-2-yl 4-methoxybutanoate
SMILESCCC(C)OC(=O)CCCOC
InChIInChI=1S/C9H18O3/c1-4-8(2)12-9(10)6-5-7-11-3/h8H,4-7H2,1-3H3
InChIKeyGYMVOUZFQUFJGO-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.75
Rot. Bonds6

About butan-2-yl 4-methoxybutanoate

butan-2-yl 4-methoxybutanoate (PubChem CID 134215761) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is butan-2-yl 4-methoxybutanoate.

Molecular Properties

Compound Namebutan-2-yl 4-methoxybutanoate
PubChem CID134215761
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namebutan-2-yl 4-methoxybutanoate
SMILESCCC(C)OC(=O)CCCOC
InChIInChI=1S/C9H18O3/c1-4-8(2)12-9(10)6-5-7-11-3/h8H,4-7H2,1-3H3
InChIKeyGYMVOUZFQUFJGO-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl 7-aminoheptanoate
CID 60902438
1-methoxypropan-2-yl icosanoate
CID 91752077
butan-2-yl 4-methylhexanoate
CID 137387388
methyl 4-methoxybutanoate
CID 542317
butan-2-yl 3-hexoxypropanoate
CID 59789565
butan-2-yl 4,4-dimethylpentanoate
CID 89192130
butan-2-yl 4-iodopentanoate
CID 146451457
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate
CID 171558193

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-methoxybutanoate?
The IUPAC name of butan-2-yl 4-methoxybutanoate (CID 134215761) is butan-2-yl 4-methoxybutanoate.
What is the SMILES notation for butan-2-yl 4-methoxybutanoate?
The canonical SMILES for butan-2-yl 4-methoxybutanoate is CCC(C)OC(=O)CCCOC.
What is the InChIKey of butan-2-yl 4-methoxybutanoate?
The InChIKey is GYMVOUZFQUFJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-8(2)12-9(10)6-5-7-11-3/h8H,4-7H2,1-3H3.
What are the key properties of butan-2-yl 4-methoxybutanoate?
butan-2-yl 4-methoxybutanoate has a molecular weight of 174.24 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-methoxybutanoate is sourced from PubChem (CID 134215761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).