2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid

C16H26O2 — CID 90833988

IUPAC2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid
SMILESCCCC(=CC1C2(C)CCC(C2)C1(C)C)C(=O)O
InChIInChI=1S/C16H26O2/c1-5-6-11(14(17)18)9-13-15(2,3)12-7-8-16(13,4)10-12/h9,12-13H,5-8,10H2,1-4H3,(H,17,18)
InChIKeyDRQLVQWQRPUYPY-UHFFFAOYSA-N
MW250.38 g/mol
LogP4.26
Rot. Bonds4

About 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid

2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid (PubChem CID 90833988) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid.

Molecular Properties

Compound Name2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid
PubChem CID90833988
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid
SMILESCCCC(=CC1C2(C)CCC(C2)C1(C)C)C(=O)O
InChIInChI=1S/C16H26O2/c1-5-6-11(14(17)18)9-13-15(2,3)12-7-8-16(13,4)10-12/h9,12-13H,5-8,10H2,1-4H3,(H,17,18)
InChIKeyDRQLVQWQRPUYPY-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid?
The IUPAC name of 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid (CID 90833988) is 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid.
What is the SMILES notation for 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid?
The canonical SMILES for 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid is CCCC(=CC1C2(C)CCC(C2)C1(C)C)C(=O)O.
What is the InChIKey of 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid?
The InChIKey is DRQLVQWQRPUYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-5-6-11(14(17)18)9-13-15(2,3)12-7-8-16(13,4)10-12/h9,12-13H,5-8,10H2,1-4H3,(H,17,18).
What are the key properties of 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid?
2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid has a molecular weight of 250.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)methylidene]pentanoic acid is sourced from PubChem (CID 90833988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).