5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C19H26O4 — CID 162970725

IUPAC5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCC1(C(=O)O)CCCC2(C)C1CC(=O)C13CC(=O)C(CCC12)C3
InChIInChI=1S/C19H26O4/c1-17-6-3-7-18(2,16(22)23)14(17)8-15(21)19-9-11(12(20)10-19)4-5-13(17)19/h11,13-14H,3-10H2,1-2H3,(H,22,23)
InChIKeyURXWRRMPTDVQFJ-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.23
Rot. Bonds1

About 5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 162970725) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID162970725
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCC1(C(=O)O)CCCC2(C)C1CC(=O)C13CC(=O)C(CCC12)C3
InChIInChI=1S/C19H26O4/c1-17-6-3-7-18(2,16(22)23)14(17)8-15(21)19-9-11(12(20)10-19)4-5-13(17)19/h11,13-14H,3-10H2,1-2H3,(H,22,23)
InChIKeyURXWRRMPTDVQFJ-UHFFFAOYSA-N
XLogP3.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

(1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 10403489
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
(1S,4S,5R,9S,10S,13S)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5,14-dicarboxylic acid
CID 165358585
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
(1R,4aR)-1,4a-dimethyl-7,9-dioxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 102192523
2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 162846451
(1S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162669931
(1R,4S,5S,9R,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
CID 44557094
(1S,4S,5S,9S,10S,13S)-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 10805381
(1R,5S,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 162982739

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of 5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 162970725) is 5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for 5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for 5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is CC1(C(=O)O)CCCC2(C)C1CC(=O)C13CC(=O)C(CCC12)C3.
What is the InChIKey of 5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is URXWRRMPTDVQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-17-6-3-7-18(2,16(22)23)14(17)8-15(21)19-9-11(12(20)10-19)4-5-13(17)19/h11,13-14H,3-10H2,1-2H3,(H,22,23).
What are the key properties of 5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 318.41 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 162970725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).