2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid

C14H20O4 — CID 66903210

IUPAC2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid
SMILESC=C(CC1CC2CC1C1CC(O)C(O)C21)C(=O)O
InChIInChI=1S/C14H20O4/c1-6(14(17)18)2-7-3-8-4-9(7)10-5-11(15)13(16)12(8)10/h7-13,15-16H,1-5H2,(H,17,18)
InChIKeyNYCZUIDOFGNROR-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.03
Rot. Bonds3

About 2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid

2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid (PubChem CID 66903210) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid
PubChem CID66903210
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid
SMILESC=C(CC1CC2CC1C1CC(O)C(O)C21)C(=O)O
InChIInChI=1S/C14H20O4/c1-6(14(17)18)2-7-3-8-4-9(7)10-5-11(15)13(16)12(8)10/h7-13,15-16H,1-5H2,(H,17,18)
InChIKeyNYCZUIDOFGNROR-UHFFFAOYSA-N
XLogP1.03
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid (CID 66903210) is 2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid is C=C(CC1CC2CC1C1CC(O)C(O)C21)C(=O)O.
What is the InChIKey of 2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid?
The InChIKey is NYCZUIDOFGNROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-6(14(17)18)2-7-3-8-4-9(7)10-5-11(15)13(16)12(8)10/h7-13,15-16H,1-5H2,(H,17,18).
What are the key properties of 2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid?
2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxy-8-tricyclo[5.2.1.02,6]decanyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 66903210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).