3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate

C17H22O4 — CID 69305019

IUPAC3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
SMILESC=CCC(C(=O)OC(C)C)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H22O4/c1-5-9-15(17(19)20-12(2)3)13(4)21-16(18)14-10-7-6-8-11-14/h5-8,10-13,15H,1,9H2,2-4H3
InChIKeyBSHUVWTVBMQKNJ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.38
Rot. Bonds7

About 3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate

3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate (PubChem CID 69305019) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate.

Molecular Properties

Compound Name3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
PubChem CID69305019
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate
SMILESC=CCC(C(=O)OC(C)C)C(C)OC(=O)c1ccccc1
InChIInChI=1S/C17H22O4/c1-5-9-15(17(19)20-12(2)3)13(4)21-16(18)14-10-7-6-8-11-14/h5-8,10-13,15H,1,9H2,2-4H3
InChIKeyBSHUVWTVBMQKNJ-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
propan-2-yl 2-(2-benzoylhydrazinyl)pent-4-enoate
CID 23154580
[5-methyl-3-(2-methylpropoxycarbonyl)hexan-2-yl] benzoate
CID 69304060
(1-oxo-1-phenylpropan-2-yl) 4-prop-2-enoxybenzoate
CID 55569795
methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
CID 69305030
(2R)-4-methyl-1-phenyl-2-prop-2-enylpentane-1,3-dione
CID 101163136
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
[(3S)-1,1-dibromohexa-1,5-dien-3-yl] benzoate
CID 72711911
[(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate
CID 177399488
[(1E,3S)-1-bromohexa-1,5-dien-3-yl] benzoate
CID 72711907
(4-benzoyloxy-3,3-dipropylhept-6-en-2-yl) benzoate
CID 23126060
[(2R,3R)-2-(4-methylphenyl)sulfonyloxyhex-5-en-3-yl] benzoate
CID 101029873

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate?
The IUPAC name of 3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate (CID 69305019) is 3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate.
What is the SMILES notation for 3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate?
The canonical SMILES for 3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate is C=CCC(C(=O)OC(C)C)C(C)OC(=O)c1ccccc1.
What is the InChIKey of 3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate?
The InChIKey is BSHUVWTVBMQKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-9-15(17(19)20-12(2)3)13(4)21-16(18)14-10-7-6-8-11-14/h5-8,10-13,15H,1,9H2,2-4H3.
What are the key properties of 3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate?
3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate has a molecular weight of 290.36 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxycarbonylhex-5-en-2-yl benzoate is sourced from PubChem (CID 69305019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).