heptalen-1-yl prop-2-enoate

C15H12O2 — CID 164546545

IUPACheptalen-1-yl prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC=C2C=CC=CC=C21
InChIInChI=1S/C15H12O2/c1-2-15(16)17-14-11-7-6-9-12-8-4-3-5-10-13(12)14/h2-11H,1H2
InChIKeyBUKVAPHHJIHIEI-UHFFFAOYSA-N
MW224.26 g/mol
LogP3.15
Rot. Bonds2

About heptalen-1-yl prop-2-enoate

heptalen-1-yl prop-2-enoate (PubChem CID 164546545) has the molecular formula C15H12O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is heptalen-1-yl prop-2-enoate.

Molecular Properties

Compound Nameheptalen-1-yl prop-2-enoate
PubChem CID164546545
Molecular FormulaC15H12O2
Molecular Weight224.26 g/mol
Exact Mass224.08
IUPAC Nameheptalen-1-yl prop-2-enoate
SMILESC=CC(=O)OC1=CC=CC=C2C=CC=CC=C21
InChIInChI=1S/C15H12O2/c1-2-15(16)17-14-11-7-6-9-12-8-4-3-5-10-13(12)14/h2-11H,1H2
InChIKeyBUKVAPHHJIHIEI-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(methylideneamino) prop-2-enoate
CID 141313735
1-silylprop-2-enyl prop-2-enoate
CID 173000207
[2-[(2-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
CID 89405419
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086
phenyl prop-2-enoate;triphenylene
CID 159225619
[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
[3,5-dichloro-4-(2,6-dichloro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 70544531
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
2-(2-hydroxyphenyl)phenol;[2-(2-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 160674288
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
3,5-dichloro-4-prop-2-enoyloxybenzoic acid
CID 146222722
(1-methylsulfanylimidazol-2-yl) prop-2-enoate
CID 167435226

Frequently Asked Questions

What is the IUPAC name of heptalen-1-yl prop-2-enoate?
The IUPAC name of heptalen-1-yl prop-2-enoate (CID 164546545) is heptalen-1-yl prop-2-enoate.
What is the SMILES notation for heptalen-1-yl prop-2-enoate?
The canonical SMILES for heptalen-1-yl prop-2-enoate is C=CC(=O)OC1=CC=CC=C2C=CC=CC=C21.
What is the InChIKey of heptalen-1-yl prop-2-enoate?
The InChIKey is BUKVAPHHJIHIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O2/c1-2-15(16)17-14-11-7-6-9-12-8-4-3-5-10-13(12)14/h2-11H,1H2.
What are the key properties of heptalen-1-yl prop-2-enoate?
heptalen-1-yl prop-2-enoate has a molecular weight of 224.26 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptalen-1-yl prop-2-enoate is sourced from PubChem (CID 164546545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).