benzyl 3-(furan-2-yl)hex-5-enoate

C17H18O3 — CID 134916819

IUPACbenzyl 3-(furan-2-yl)hex-5-enoate
SMILESC=CCC(CC(=O)OCc1ccccc1)c1ccco1
InChIInChI=1S/C17H18O3/c1-2-7-15(16-10-6-11-19-16)12-17(18)20-13-14-8-4-3-5-9-14/h2-6,8-11,15H,1,7,12-13H2
InChIKeyVVBXDSDXOMQTSG-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.07
Rot. Bonds7

About benzyl 3-(furan-2-yl)hex-5-enoate

benzyl 3-(furan-2-yl)hex-5-enoate (PubChem CID 134916819) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is benzyl 3-(furan-2-yl)hex-5-enoate.

Molecular Properties

Compound Namebenzyl 3-(furan-2-yl)hex-5-enoate
PubChem CID134916819
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namebenzyl 3-(furan-2-yl)hex-5-enoate
SMILESC=CCC(CC(=O)OCc1ccccc1)c1ccco1
InChIInChI=1S/C17H18O3/c1-2-7-15(16-10-6-11-19-16)12-17(18)20-13-14-8-4-3-5-9-14/h2-6,8-11,15H,1,7,12-13H2
InChIKeyVVBXDSDXOMQTSG-UHFFFAOYSA-N
XLogP4.07
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.07
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

benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl (3R)-3-(hydroxymethyl)hex-5-enoate
CID 58474144
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzyl but-3-enoate
CID 11019385
dibenzyl 3-hydroxypentanedioate
CID 23067924
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
benzyl 2-(furan-2-yl)acetate
CID 11447250
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
benzyl 3-hydroxybutanoate
CID 562226
benzyl but-3-enoate;1-phenylprop-2-en-1-ol
CID 68773342
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(furan-2-yl)hex-5-enoate?
The IUPAC name of benzyl 3-(furan-2-yl)hex-5-enoate (CID 134916819) is benzyl 3-(furan-2-yl)hex-5-enoate.
What is the SMILES notation for benzyl 3-(furan-2-yl)hex-5-enoate?
The canonical SMILES for benzyl 3-(furan-2-yl)hex-5-enoate is C=CCC(CC(=O)OCc1ccccc1)c1ccco1.
What is the InChIKey of benzyl 3-(furan-2-yl)hex-5-enoate?
The InChIKey is VVBXDSDXOMQTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-2-7-15(16-10-6-11-19-16)12-17(18)20-13-14-8-4-3-5-9-14/h2-6,8-11,15H,1,7,12-13H2.
What are the key properties of benzyl 3-(furan-2-yl)hex-5-enoate?
benzyl 3-(furan-2-yl)hex-5-enoate has a molecular weight of 270.33 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(furan-2-yl)hex-5-enoate is sourced from PubChem (CID 134916819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).