1-(furan-2-yl)but-3-enyl pentadecanoate

C23H38O3 — CID 142804993

IUPAC1-(furan-2-yl)but-3-enyl pentadecanoate
SMILESC=CCC(OC(=O)CCCCCCCCCCCCCC)c1ccco1
InChIInChI=1S/C23H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-23(24)26-22(17-4-2)21-18-16-20-25-21/h4,16,18,20,22H,2-3,5-15,17,19H2,1H3
InChIKeyMSAHEDXSMWLCDD-UHFFFAOYSA-N
MW362.55 g/mol
LogP7.53
Rot. Bonds17

About 1-(furan-2-yl)but-3-enyl pentadecanoate

1-(furan-2-yl)but-3-enyl pentadecanoate (PubChem CID 142804993) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 1-(furan-2-yl)but-3-enyl pentadecanoate.

Molecular Properties

Compound Name1-(furan-2-yl)but-3-enyl pentadecanoate
PubChem CID142804993
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name1-(furan-2-yl)but-3-enyl pentadecanoate
SMILESC=CCC(OC(=O)CCCCCCCCCCCCCC)c1ccco1
InChIInChI=1S/C23H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-23(24)26-22(17-4-2)21-18-16-20-25-21/h4,16,18,20,22H,2-3,5-15,17,19H2,1H3
InChIKeyMSAHEDXSMWLCDD-UHFFFAOYSA-N
XLogP7.53
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11379796
[2-(furan-2-yl)-2-oxoethyl] octadecanoate
CID 126696522
1-(furan-2-yl)undecan-1-one
CID 15721327
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
benzhydryl hexacosanoate
CID 23119643
1-O-octyl 6-O-pent-4-en-2-yl hexanedioate
CID 91713336
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
[(1R)-3-ethoxy-3-oxo-1-phenylpropyl] hexanoate
CID 139755123
1-(furan-2-yl)-2-methyldecane-1,3-dione
CID 62633228
1-O-hexyl 10-O-pent-4-en-2-yl decanedioate
CID 91729319
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)but-3-enyl pentadecanoate?
The IUPAC name of 1-(furan-2-yl)but-3-enyl pentadecanoate (CID 142804993) is 1-(furan-2-yl)but-3-enyl pentadecanoate.
What is the SMILES notation for 1-(furan-2-yl)but-3-enyl pentadecanoate?
The canonical SMILES for 1-(furan-2-yl)but-3-enyl pentadecanoate is C=CCC(OC(=O)CCCCCCCCCCCCCC)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)but-3-enyl pentadecanoate?
The InChIKey is MSAHEDXSMWLCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-23(24)26-22(17-4-2)21-18-16-20-25-21/h4,16,18,20,22H,2-3,5-15,17,19H2,1H3.
What are the key properties of 1-(furan-2-yl)but-3-enyl pentadecanoate?
1-(furan-2-yl)but-3-enyl pentadecanoate has a molecular weight of 362.55 g/mol, XLogP of 7.53, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)but-3-enyl pentadecanoate is sourced from PubChem (CID 142804993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).