phenanthrene;prop-2-enoic acid

C17H14O2 — CID 88600118

IUPACphenanthrene;prop-2-enoic acid
SMILESC=CC(=O)O.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.C3H4O2/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-3(4)5/h1-10H;2H,1H2,(H,4,5)
InChIKeyBTLPXYPUPZRJRU-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.25
Rot. Bonds1

About phenanthrene;prop-2-enoic acid

phenanthrene;prop-2-enoic acid (PubChem CID 88600118) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is phenanthrene;prop-2-enoic acid.

Molecular Properties

Compound Namephenanthrene;prop-2-enoic acid
PubChem CID88600118
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Namephenanthrene;prop-2-enoic acid
SMILESC=CC(=O)O.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.C3H4O2/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-3(4)5/h1-10H;2H,1H2,(H,4,5)
InChIKeyBTLPXYPUPZRJRU-UHFFFAOYSA-N
XLogP4.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 174797435
acetic acid;chrysene
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benzene;phenol;prop-2-enoic acid
CID 174875932
naphthalen-1-yl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174897814
naphthalen-1-yl prop-2-enoate
CID 10192638
1,1'-biphenyl;naphthalene;phenanthrene
CID 157410235
1-naphthalen-1-ylsulfanylpropan-2-ol;prop-2-enoic acid
CID 175303082
phenanthrene;phosphinous acid
CID 174826862
prop-2-enoic acid;bis(1,2-xylene)
CID 175543794
phenol;bis(prop-2-enoic acid);hydrofluoride
CID 175753146
prop-2-enoic acid;styrene
CID 160851252
chromen-2-one;bis(prop-2-enoic acid)
CID 175490612

Frequently Asked Questions

What is the IUPAC name of phenanthrene;prop-2-enoic acid?
The IUPAC name of phenanthrene;prop-2-enoic acid (CID 88600118) is phenanthrene;prop-2-enoic acid.
What is the SMILES notation for phenanthrene;prop-2-enoic acid?
The canonical SMILES for phenanthrene;prop-2-enoic acid is C=CC(=O)O.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of phenanthrene;prop-2-enoic acid?
The InChIKey is BTLPXYPUPZRJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C3H4O2/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-3(4)5/h1-10H;2H,1H2,(H,4,5).
What are the key properties of phenanthrene;prop-2-enoic acid?
phenanthrene;prop-2-enoic acid has a molecular weight of 250.30 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthrene;prop-2-enoic acid is sourced from PubChem (CID 88600118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).