7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid

C14H20O4 — CID 68722647

IUPAC7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid
SMILESCC(=O)OC1C=C(C)C(C(=O)O)C2(CCCC2)C1
InChIInChI=1S/C14H20O4/c1-9-7-11(18-10(2)15)8-14(5-3-4-6-14)12(9)13(16)17/h7,11-12H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyVPADASRXHJPBEV-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.53
Rot. Bonds2

About 7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid

7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid (PubChem CID 68722647) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid.

Molecular Properties

Compound Name7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid
PubChem CID68722647
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid
SMILESCC(=O)OC1C=C(C)C(C(=O)O)C2(CCCC2)C1
InChIInChI=1S/C14H20O4/c1-9-7-11(18-10(2)15)8-14(5-3-4-6-14)12(9)13(16)17/h7,11-12H,3-6,8H2,1-2H3,(H,16,17)
InChIKeyVPADASRXHJPBEV-UHFFFAOYSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid?
The IUPAC name of 7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid (CID 68722647) is 7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid.
What is the SMILES notation for 7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid?
The canonical SMILES for 7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid is CC(=O)OC1C=C(C)C(C(=O)O)C2(CCCC2)C1.
What is the InChIKey of 7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid?
The InChIKey is VPADASRXHJPBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9-7-11(18-10(2)15)8-14(5-3-4-6-14)12(9)13(16)17/h7,11-12H,3-6,8H2,1-2H3,(H,16,17).
What are the key properties of 7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid?
7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyloxy-9-methylspiro[4.5]dec-8-ene-10-carboxylic acid is sourced from PubChem (CID 68722647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).