(1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid

C15H20O4 — CID 13426389

IUPAC(1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@]1(C(=O)O)CCC[C@@]21C(=O)O
InChIInChI=1S/C15H20O4/c1-8(2)11-9-4-5-10(11)15(13(18)19)7-3-6-14(9,15)12(16)17/h9-10H,3-7H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+,14+,15-
InChIKeyWHRXLKJQQJHNIF-FHYCKABGSA-N
MW264.32 g/mol
LogP2.69
Rot. Bonds2

About (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid

(1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid (PubChem CID 13426389) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid
PubChem CID13426389
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@@H]1[C@@]1(C(=O)O)CCC[C@@]21C(=O)O
InChIInChI=1S/C15H20O4/c1-8(2)11-9-4-5-10(11)15(13(18)19)7-3-6-14(9,15)12(16)17/h9-10H,3-7H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+,14+,15-
InChIKeyWHRXLKJQQJHNIF-FHYCKABGSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid?
The IUPAC name of (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid (CID 13426389) is (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid.
What is the SMILES notation for (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid?
The canonical SMILES for (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid is CC(C)=C1[C@H]2CC[C@@H]1[C@@]1(C(=O)O)CCC[C@@]21C(=O)O.
What is the InChIKey of (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid?
The InChIKey is WHRXLKJQQJHNIF-FHYCKABGSA-N. The full InChI is InChI=1S/C15H20O4/c1-8(2)11-9-4-5-10(11)15(13(18)19)7-3-6-14(9,15)12(16)17/h9-10H,3-7H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+,14+,15-.
What are the key properties of (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid?
(1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-10-propan-2-ylidenetricyclo[5.2.1.02,6]decane-2,6-dicarboxylic acid is sourced from PubChem (CID 13426389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).