methyl 4-(2,5-dihydrofuran-2-yl)butanoate

C9H14O3 — CID 11062832

IUPACmethyl 4-(2,5-dihydrofuran-2-yl)butanoate
SMILESCOC(=O)CCCC1C=CCO1
InChIInChI=1S/C9H14O3/c1-11-9(10)6-2-4-8-5-3-7-12-8/h3,5,8H,2,4,6-7H2,1H3
InChIKeyFAQMHSCZVYFBFH-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds4

About methyl 4-(2,5-dihydrofuran-2-yl)butanoate

methyl 4-(2,5-dihydrofuran-2-yl)butanoate (PubChem CID 11062832) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 4-(2,5-dihydrofuran-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dihydrofuran-2-yl)butanoate
PubChem CID11062832
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 4-(2,5-dihydrofuran-2-yl)butanoate
SMILESCOC(=O)CCCC1C=CCO1
InChIInChI=1S/C9H14O3/c1-11-9(10)6-2-4-8-5-3-7-12-8/h3,5,8H,2,4,6-7H2,1H3
InChIKeyFAQMHSCZVYFBFH-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl-(5R,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
CID 134812176
(e)-Pent-3-en-2-yl hexanoate
CID 91695015
Methyl 5-acetyloxyhept-6-enoate
CID 12813429
6-[(E)-hex-1-enyl]-tetrahydro-pyran-2-one
CID 14202325
Cyclohex-2-en-1-yl hexanoate
CID 139108915
Ethyl-(5S,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
CID 134812177
Hexanoic acid, oct-3-en-2-yl ester
CID 5353149
(Z)-5-(2-pentenylpentanolide-5,1)
CID 69715599
Methyl 5-(2,5-dihydrofuran-2-yl)pentanoate
CID 10888613
[(2R)-4-(4-methyl-2,5-dioxofuran-3-yl)butan-2-yl] acetate
CID 134859656
(6R)-6-[(E)-prop-1-enyl]oxan-2-one
CID 134870379
(6R)-6-[(E)-hept-1-enyl]oxan-2-one
CID 134892712

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dihydrofuran-2-yl)butanoate?
The IUPAC name of methyl 4-(2,5-dihydrofuran-2-yl)butanoate (CID 11062832) is methyl 4-(2,5-dihydrofuran-2-yl)butanoate.
What is the SMILES notation for methyl 4-(2,5-dihydrofuran-2-yl)butanoate?
The canonical SMILES for methyl 4-(2,5-dihydrofuran-2-yl)butanoate is COC(=O)CCCC1C=CCO1.
What is the InChIKey of methyl 4-(2,5-dihydrofuran-2-yl)butanoate?
The InChIKey is FAQMHSCZVYFBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-11-9(10)6-2-4-8-5-3-7-12-8/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of methyl 4-(2,5-dihydrofuran-2-yl)butanoate?
methyl 4-(2,5-dihydrofuran-2-yl)butanoate has a molecular weight of 170.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dihydrofuran-2-yl)butanoate is sourced from PubChem (CID 11062832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).