7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid

C18H24O4 — CID 89240294

IUPAC7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid
SMILESC=C1CC23CC1CCC2C1(CC)OC(=O)C(C)C1C3C(=O)O
InChIInChI=1S/C18H24O4/c1-4-18-12-6-5-11-8-17(12,7-9(11)2)14(15(19)20)13(18)10(3)16(21)22-18/h10-14H,2,4-8H2,1,3H3,(H,19,20)
InChIKeyGKMREGGXXPPLIQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.02
Rot. Bonds2

About 7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid

7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid (PubChem CID 89240294) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid
PubChem CID89240294
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid
SMILESC=C1CC23CC1CCC2C1(CC)OC(=O)C(C)C1C3C(=O)O
InChIInChI=1S/C18H24O4/c1-4-18-12-6-5-11-8-17(12,7-9(11)2)14(15(19)20)13(18)10(3)16(21)22-18/h10-14H,2,4-8H2,1,3H3,(H,19,20)
InChIKeyGKMREGGXXPPLIQ-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid?
The IUPAC name of 7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid (CID 89240294) is 7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid.
What is the SMILES notation for 7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid?
The canonical SMILES for 7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid is C=C1CC23CC1CCC2C1(CC)OC(=O)C(C)C1C3C(=O)O.
What is the InChIKey of 7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid?
The InChIKey is GKMREGGXXPPLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-4-18-12-6-5-11-8-17(12,7-9(11)2)14(15(19)20)13(18)10(3)16(21)22-18/h10-14H,2,4-8H2,1,3H3,(H,19,20).
What are the key properties of 7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid?
7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid is sourced from PubChem (CID 89240294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).