16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

C21H20O4 — CID 2828002

IUPAC16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCCCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O
InChIInChI=1S/C21H20O4/c1-2-11-25-21(24)19-17-14-9-5-3-7-12(14)16(18(19)20(22)23)13-8-4-6-10-15(13)17/h3-10,16-19H,2,11H2,1H3,(H,22,23)
InChIKeyAXMPLSTZNMYFSE-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.55
Rot. Bonds4

About 16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid

16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (PubChem CID 2828002) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.

Molecular Properties

Compound Name16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
PubChem CID2828002
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
SMILESCCCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O
InChIInChI=1S/C21H20O4/c1-2-11-25-21(24)19-17-14-9-5-3-7-12(14)16(18(19)20(22)23)13-8-4-6-10-15(13)17/h3-10,16-19H,2,11H2,1H3,(H,22,23)
InChIKeyAXMPLSTZNMYFSE-UHFFFAOYSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid with MolForge

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Related Compounds

dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 21231858
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1098666
16-ethoxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 70198624
tripropyl cyclopropane-1,2,3-tricarboxylate
CID 177455130
3-butoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 171979757
trans-(2R,4R)-3-hexoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 7375089
(15R,16S)-16-cyclohexyloxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6989832
4-hydroxy-11-hydroxyimino-10-propoxycarbonyltricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-9-carboxylic acid
CID 142150887
16-[(4-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 3764153
dipropyl 2,3-dihydro-1H-indole-2,3-dicarboxylate
CID 19980678
16-(2,4,6-triiodophenoxy)carbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 176589365

Frequently Asked Questions

What is the IUPAC name of 16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The IUPAC name of 16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid (CID 2828002) is 16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid.
What is the SMILES notation for 16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The canonical SMILES for 16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is CCCOC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)O.
What is the InChIKey of 16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
The InChIKey is AXMPLSTZNMYFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-2-11-25-21(24)19-17-14-9-5-3-7-12(14)16(18(19)20(22)23)13-8-4-6-10-15(13)17/h3-10,16-19H,2,11H2,1H3,(H,22,23).
What are the key properties of 16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid?
16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-propoxycarbonyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid is sourced from PubChem (CID 2828002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).