7-ethyl-4-(1-hydroxyethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid

C20H28O5 — CID 89240293

IUPAC7-ethyl-4-(1-hydroxyethyl)-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)(C(C)O)C1C3C(=O)O
InChIInChI=1S/C20H28O5/c1-5-20-13-7-6-12-9-19(13,8-10(12)2)14(16(22)23)15(20)18(4,11(3)21)17(24)25-20/h11-15,21H,2,5-9H2,1,3-4H3,(H,22,23)
InChIKeyMWWYXPNHWPRQHE-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.77
Rot. Bonds3

About 7-ethyl-4-(1-hydroxyethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid

7-ethyl-4-(1-hydroxyethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid (PubChem CID 89240293) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 7-ethyl-4-(1-hydroxyethyl)-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-(1-hydroxyethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid
PubChem CID89240293
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name7-ethyl-4-(1-hydroxyethyl)-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)(C(C)O)C1C3C(=O)O
InChIInChI=1S/C20H28O5/c1-5-20-13-7-6-12-9-19(13,8-10(12)2)14(16(22)23)15(20)18(4,11(3)21)17(24)25-20/h11-15,21H,2,5-9H2,1,3-4H3,(H,22,23)
InChIKeyMWWYXPNHWPRQHE-UHFFFAOYSA-N
XLogP2.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid (CID 89240293) is 7-ethyl-4-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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-(1-hydroxyethyl)-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)(C(C)O)C1C3C(=O)O.
What is the InChIKey of 7-ethyl-4-(1-hydroxyethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid?
The InChIKey is MWWYXPNHWPRQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-5-20-13-7-6-12-9-19(13,8-10(12)2)14(16(22)23)15(20)18(4,11(3)21)17(24)25-20/h11-15,21H,2,5-9H2,1,3-4H3,(H,22,23).
What are the key properties of 7-ethyl-4-(1-hydroxyethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid?
7-ethyl-4-(1-hydroxyethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid has a molecular weight of 348.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-(1-hydroxyethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid is sourced from PubChem (CID 89240293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).