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

C14H18O2 — CID 11345035

IUPAC3-methylbut-3-enyl 3-phenylpropan(18O)oate
SMILESC=C(C)CC[18O]C(=O)CCc1ccccc1
InChIInChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-7H,1,8-11H2,2H3/i16+2
InChIKeyNIZWABMMSYPSNU-VPMSBSONSA-N
MW220.30 g/mol
LogP3.13
Rot. Bonds6

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

3-methylbut-3-enyl 3-phenylpropan(18O)oate (PubChem CID 11345035) has the molecular formula C14H18O2 and a molecular weight of 220.30 g/mol. Its IUPAC name is 3-methylbut-3-enyl 3-phenylpropan(18O)oate.

Molecular Properties

Compound Name3-methylbut-3-enyl 3-phenylpropan(18O)oate
PubChem CID11345035
Molecular FormulaC14H18O2
Molecular Weight220.30 g/mol
Exact Mass220.13
IUPAC Name3-methylbut-3-enyl 3-phenylpropan(18O)oate
SMILESC=C(C)CC[18O]C(=O)CCc1ccccc1
InChIInChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-7H,1,8-11H2,2H3/i16+2
InChIKeyNIZWABMMSYPSNU-VPMSBSONSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 11469759
1-(3-methylbut-3-enyl)-3-phenylbenzene
CID 143843043
5-phenylpentan-2-one
CID 16701
4-phenylbutan-2-one;prop-1-ene
CID 166128425
4-methylidene-6-phenylhexan-3-one
CID 13485260
[(Z)-(6-methyl-1-phenylhept-6-en-3-ylidene)amino] acetate
CID 102207798
but-2-enylbenzene;3-methylbut-3-enylbenzene
CID 157229371
methanamine;1-phenylpentan-3-one
CID 167492251
phenol;4-phenylbutan-2-one
CID 160537429
1-(3-methylbut-3-enyl)-4-phenylmethoxybenzene
CID 146002662
(3Z)-3-(1-hydroxyethylidene)-4-methylidene-7-phenylheptane-2,5-dione
CID 11623032
[(4Z)-8-methylnona-4,8-dienyl]benzene
CID 10775019

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl 3-phenylpropan(18O)oate?
The IUPAC name of 3-methylbut-3-enyl 3-phenylpropan(18O)oate (CID 11345035) is 3-methylbut-3-enyl 3-phenylpropan(18O)oate.
What is the SMILES notation for 3-methylbut-3-enyl 3-phenylpropan(18O)oate?
The canonical SMILES for 3-methylbut-3-enyl 3-phenylpropan(18O)oate is C=C(C)CC[18O]C(=O)CCc1ccccc1.
What is the InChIKey of 3-methylbut-3-enyl 3-phenylpropan(18O)oate?
The InChIKey is NIZWABMMSYPSNU-VPMSBSONSA-N. The full InChI is InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-7H,1,8-11H2,2H3/i16+2.
What are the key properties of 3-methylbut-3-enyl 3-phenylpropan(18O)oate?
3-methylbut-3-enyl 3-phenylpropan(18O)oate has a molecular weight of 220.30 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl 3-phenylpropan(18O)oate is sourced from PubChem (CID 11345035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).