2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid

C18H26O4 — CID 59102916

IUPAC2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)C1C(C)C2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H26O4/c1-7-11-6-12(16-10-4-3-9(5-10)15(11)16)13(7)14(18(21)22)8(2)17(19)20/h7-16H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDWNBXNPJTWJXCW-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.97
Rot. Bonds4

About 2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid

2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid (PubChem CID 59102916) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid.

Molecular Properties

Compound Name2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid
PubChem CID59102916
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid
SMILESCC(C(=O)O)C(C(=O)O)C1C(C)C2CC1C1C3CCC(C3)C21
InChIInChI=1S/C18H26O4/c1-7-11-6-12(16-10-4-3-9(5-10)15(11)16)13(7)14(18(21)22)8(2)17(19)20/h7-16H,3-6H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyDWNBXNPJTWJXCW-UHFFFAOYSA-N
XLogP2.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)butanedioic acid
CID 59102887
bicyclo[2.1.0]pentane;2-methylpropanoic acid
CID 174730987
3-[5-[3-(2-hydroxyethoxy)-2,2-dimethyl-3-oxopropyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-4-oxobutanoic acid
CID 59102903
bicyclo[2.2.0]hexane;2-hydroxypropanoic acid
CID 20517253
(2S)-2-[cyclopropyl-[(1S,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]propanoic acid
CID 129466617
ethane;pentacyclo[9.2.1.14,7.02,10.03,8]pentadecane
CID 91554389
9-[3-carboxy-1-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethoxy]-1-oxobutan-2-yl]-10-[5-(9-hydroxy-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-9-[(3-methyl-2-bicyclo[2.2.1]heptanyl)oxymethoxycarbonyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 59102918
(1R,3R,4R,5S,6S,8S)-tetracyclo[6.2.1.13,6.02,7]dodecane-4,5-diol
CID 10774199
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325864
3-hydroxy-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)butanoic acid
CID 113424717
(12-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 59060410

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid?
The IUPAC name of 2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid (CID 59102916) is 2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid.
What is the SMILES notation for 2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid?
The canonical SMILES for 2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid is CC(C(=O)O)C(C(=O)O)C1C(C)C2CC1C1C3CCC(C3)C21.
What is the InChIKey of 2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid?
The InChIKey is DWNBXNPJTWJXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-7-11-6-12(16-10-4-3-9(5-10)15(11)16)13(7)14(18(21)22)8(2)17(19)20/h7-16H,3-6H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid?
2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid has a molecular weight of 306.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)butanedioic acid is sourced from PubChem (CID 59102916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).