5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C25H36O4 — CID 5477845

IUPAC5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(=O)/C(C)=C/C
InChIInChI=1S/C25H36O4/c1-6-15(2)21(26)29-20-16(3)17-8-9-19-23(4)11-7-12-24(5,22(27)28)18(23)10-13-25(19,20)14-17/h6,17-20H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6+
InChIKeyBJWJSOYJPSJWKC-GIDUJCDVSA-N
MW400.56 g/mol
LogP5.53
Rot. Bonds3

About 5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 5477845) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID5477845
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(=O)/C(C)=C/C
InChIInChI=1S/C25H36O4/c1-6-15(2)21(26)29-20-16(3)17-8-9-19-23(4)11-7-12-24(5,22(27)28)18(23)10-13-25(19,20)14-17/h6,17-20H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6+
InChIKeyBJWJSOYJPSJWKC-GIDUJCDVSA-N
XLogP5.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of 5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 5477845) is 5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for 5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for 5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(=O)/C(C)=C/C.
What is the InChIKey of 5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is BJWJSOYJPSJWKC-GIDUJCDVSA-N. The full InChI is InChI=1S/C25H36O4/c1-6-15(2)21(26)29-20-16(3)17-8-9-19-23(4)11-7-12-24(5,22(27)28)18(23)10-13-25(19,20)14-17/h6,17-20H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6+.
What are the key properties of 5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 400.56 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-15-[(E)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 5477845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).