3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate

C26H34O5 — CID 23265627

IUPAC3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate
SMILESCC(=O)OCCCC1C(=C(C)C)CCC(C)C1(C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C26H34O5/c1-17(2)22-12-8-18(3)26(5,23(22)7-6-14-29-19(4)27)16-30-21-11-9-20-10-13-25(28)31-24(20)15-21/h9-11,13,15,18,23H,6-8,12,14,16H2,1-5H3
InChIKeyRXZXZUBVBUVUGS-UHFFFAOYSA-N
MW426.55 g/mol
LogP5.90
Rot. Bonds7

About 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate

3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate (PubChem CID 23265627) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate.

Molecular Properties

Compound Name3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate
PubChem CID23265627
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate
SMILESCC(=O)OCCCC1C(=C(C)C)CCC(C)C1(C)COc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C26H34O5/c1-17(2)22-12-8-18(3)26(5,23(22)7-6-14-29-19(4)27)16-30-21-11-9-20-10-13-25(28)31-24(20)15-21/h9-11,13,15,18,23H,6-8,12,14,16H2,1-5H3
InChIKeyRXZXZUBVBUVUGS-UHFFFAOYSA-N
XLogP5.90
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate?
The IUPAC name of 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate (CID 23265627) is 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate.
What is the SMILES notation for 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate?
The canonical SMILES for 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate is CC(=O)OCCCC1C(=C(C)C)CCC(C)C1(C)COc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate?
The InChIKey is RXZXZUBVBUVUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O5/c1-17(2)22-12-8-18(3)26(5,23(22)7-6-14-29-19(4)27)16-30-21-11-9-20-10-13-25(28)31-24(20)15-21/h9-11,13,15,18,23H,6-8,12,14,16H2,1-5H3.
What are the key properties of 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate?
3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate has a molecular weight of 426.55 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propyl acetate is sourced from PubChem (CID 23265627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).