3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid

C11H10O2 — CID 71362115

IUPAC3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)CC2
InChIInChI=1S/C11H10O2/c12-11(13)6-2-8-1-3-9-4-5-10(9)7-8/h1-3,6-7H,4-5H2,(H,12,13)
InChIKeyIZCTXTLRNULVRN-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.88
Rot. Bonds2

About 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid (PubChem CID 71362115) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
PubChem CID71362115
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)CC2
InChIInChI=1S/C11H10O2/c12-11(13)6-2-8-1-3-9-4-5-10(9)7-8/h1-3,6-7H,4-5H2,(H,12,13)
InChIKeyIZCTXTLRNULVRN-UHFFFAOYSA-N
XLogP1.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid
CID 86034884
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
CID 169460589
7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 70302477
3-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)ethenyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 71332157
3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid
CID 54226323
3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
CID 169460890
3-[(1Z,3Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)buta-1,3-dienyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 58696689
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
CID 70687221
methyl (Z)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-2-enoate
CID 92532886
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195

Frequently Asked Questions

What is the IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid?
The IUPAC name of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid (CID 71362115) is 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)CC2.
What is the InChIKey of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid?
The InChIKey is IZCTXTLRNULVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c12-11(13)6-2-8-1-3-9-4-5-10(9)7-8/h1-3,6-7H,4-5H2,(H,12,13).
What are the key properties of 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid?
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid has a molecular weight of 174.20 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid is sourced from PubChem (CID 71362115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).