2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid

C20H28O3 — CID 5253705

IUPAC2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
SMILESC=C1CC23CC1CCC2C1(C)CCCC(C)(C(=O)O)C1C3C=O
InChIInChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)
InChIKeyZCTUNYRXJKLWPY-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.07
Rot. Bonds2

About 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid

2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid (PubChem CID 5253705) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid.

Molecular Properties

Compound Name2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
PubChem CID5253705
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
SMILESC=C1CC23CC1CCC2C1(C)CCCC(C)(C(=O)O)C1C3C=O
InChIInChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)
InChIKeyZCTUNYRXJKLWPY-UHFFFAOYSA-N
XLogP4.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid?
The IUPAC name of 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid (CID 5253705) is 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid.
What is the SMILES notation for 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid?
The canonical SMILES for 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid is C=C1CC23CC1CCC2C1(C)CCCC(C)(C(=O)O)C1C3C=O.
What is the InChIKey of 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid?
The InChIKey is ZCTUNYRXJKLWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23).
What are the key properties of 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid?
2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid is sourced from PubChem (CID 5253705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).