but-3-enyl 3-phenylpropan(18O)oate

C13H16O2 — CID 11424293

IUPACbut-3-enyl 3-phenylpropan(18O)oate
SMILESC=CCCOC(=[18O])CCc1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h2,4-8H,1,3,9-11H2/i14+2
InChIKeyDGFLAVLHCBNESJ-HKGQFRNVSA-N
MW206.27 g/mol
LogP2.74
Rot. Bonds6

About but-3-enyl 3-phenylpropan(18O)oate

but-3-enyl 3-phenylpropan(18O)oate (PubChem CID 11424293) has the molecular formula C13H16O2 and a molecular weight of 206.27 g/mol. Its IUPAC name is but-3-enyl 3-phenylpropan(18O)oate.

Molecular Properties

Compound Namebut-3-enyl 3-phenylpropan(18O)oate
PubChem CID11424293
Molecular FormulaC13H16O2
Molecular Weight206.27 g/mol
Exact Mass206.12
IUPAC Namebut-3-enyl 3-phenylpropan(18O)oate
SMILESC=CCCOC(=[18O])CCc1ccccc1
InChIInChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h2,4-8H,1,3,9-11H2/i14+2
InChIKeyDGFLAVLHCBNESJ-HKGQFRNVSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

but-3-enylbenzene;silver
CID 174999453
2-(3,3-dimethyloxiran-2-yl)ethyl 3-phenylpropan(18O)oate
CID 11402456
hept-6-enylbenzene
CID 15608161
but-3-enylbenzene;penta-1,4-diene;1,4-xylene
CID 145097362
[(Z)-1-phenylhept-6-en-3-ylideneamino] acetate
CID 101154947
N-(2-but-3-enoxyethyl)-4-phenylbutan-1-amine
CID 114184074
(E)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoic acid
CID 101391399
N-(2-phenylethyl)undec-10-enamide
CID 3930064
(NE)-N-(3-phenylpropylidene)(15N)hydroxylamine
CID 10534827
ethyl (Z)-2-methyl-5-phenyl-3-prop-2-enoxypent-2-enoate
CID 101391406
[(E)-1-phenylhept-6-en-3-ylideneamino] methanesulfonate
CID 15370342
prop-2-enyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
CID 155534232

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 3-phenylpropan(18O)oate?
The IUPAC name of but-3-enyl 3-phenylpropan(18O)oate (CID 11424293) is but-3-enyl 3-phenylpropan(18O)oate.
What is the SMILES notation for but-3-enyl 3-phenylpropan(18O)oate?
The canonical SMILES for but-3-enyl 3-phenylpropan(18O)oate is C=CCCOC(=[18O])CCc1ccccc1.
What is the InChIKey of but-3-enyl 3-phenylpropan(18O)oate?
The InChIKey is DGFLAVLHCBNESJ-HKGQFRNVSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-3-11-15-13(14)10-9-12-7-5-4-6-8-12/h2,4-8H,1,3,9-11H2/i14+2.
What are the key properties of but-3-enyl 3-phenylpropan(18O)oate?
but-3-enyl 3-phenylpropan(18O)oate has a molecular weight of 206.27 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 3-phenylpropan(18O)oate is sourced from PubChem (CID 11424293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).