3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol

C23H30O5 — CID 131737170

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol
SMILESC=CCOCC(CC)(CO)COCC=C.O=C(O)C=CC1=Cc2ccccc21
InChIInChI=1S/C12H22O3.C11H8O2/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;12-11(13)6-5-9-7-8-3-1-2-4-10(8)9/h4-5,13H,1-2,6-11H2,3H3;1-7H,(H,12,13)
InChIKeyASMCYGGOFBKDGO-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.96
Rot. Bonds12

About 3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol

3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol (PubChem CID 131737170) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol
PubChem CID131737170
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol
SMILESC=CCOCC(CC)(CO)COCC=C.O=C(O)C=CC1=Cc2ccccc21
InChIInChI=1S/C12H22O3.C11H8O2/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;12-11(13)6-5-9-7-8-3-1-2-4-10(8)9/h4-5,13H,1-2,6-11H2,3H3;1-7H,(H,12,13)
InChIKeyASMCYGGOFBKDGO-UHFFFAOYSA-N
XLogP3.96
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol (CID 131737170) is 3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol is C=CCOCC(CC)(CO)COCC=C.O=C(O)C=CC1=Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol?
The InChIKey is ASMCYGGOFBKDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C11H8O2/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;12-11(13)6-5-9-7-8-3-1-2-4-10(8)9/h4-5,13H,1-2,6-11H2,3H3;1-7H,(H,12,13).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol?
3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol has a molecular weight of 386.49 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5,7-tetraenyl)prop-2-enoic acid;2,2-bis(prop-2-enoxymethyl)butan-1-ol is sourced from PubChem (CID 131737170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).