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

C19H26O5 — CID 89240244

IUPAC7-ethyl-4-(hydroxymethyl)-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)(CO)C1C3C(=O)O
InChIInChI=1S/C19H26O5/c1-4-19-12-6-5-11-8-18(12,7-10(11)2)13(15(21)22)14(19)17(3,9-20)16(23)24-19/h11-14,20H,2,4-9H2,1,3H3,(H,21,22)
InChIKeyDKRGNSTXGRRMFW-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.38
Rot. Bonds3

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

7-ethyl-4-(hydroxymethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid (PubChem CID 89240244) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is 7-ethyl-4-(hydroxymethyl)-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-(hydroxymethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid
PubChem CID89240244
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name7-ethyl-4-(hydroxymethyl)-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)(CO)C1C3C(=O)O
InChIInChI=1S/C19H26O5/c1-4-19-12-6-5-11-8-18(12,7-10(11)2)13(15(21)22)14(19)17(3,9-20)16(23)24-19/h11-14,20H,2,4-9H2,1,3H3,(H,21,22)
InChIKeyDKRGNSTXGRRMFW-UHFFFAOYSA-N
XLogP2.38
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.38
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-(hydroxymethyl)-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-(hydroxymethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid (CID 89240244) is 7-ethyl-4-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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)(CO)C1C3C(=O)O.
What is the InChIKey of 7-ethyl-4-(hydroxymethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid?
The InChIKey is DKRGNSTXGRRMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5/c1-4-19-12-6-5-11-8-18(12,7-10(11)2)13(15(21)22)14(19)17(3,9-20)16(23)24-19/h11-14,20H,2,4-9H2,1,3H3,(H,21,22).
What are the key properties of 7-ethyl-4-(hydroxymethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid?
7-ethyl-4-(hydroxymethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid has a molecular weight of 334.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-(hydroxymethyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylic acid is sourced from PubChem (CID 89240244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).