4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid

C32H40O9 — CID 91330382

About 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid

4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid (PubChem CID 91330382) has the molecular formula C32H40O9 and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
• PubChem CID: 91330382
• Molecular Formula: C32H40O9
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.27
• IUPAC Name: 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid
• SMILES: CCCCCCC(C)(C)c1cc(OC(=O)C=CC(=O)O)c(C2CC(=O)[C@H]3C[C@@H]2C3(C)C)c(OC(=O)C=CC(=O)O)c1
• InChI: InChI=1S/C32H40O9/c1-6-7-8-9-14-31(2,3)19-15-24(40-28(38)12-10-26(34)35)30(25(16-19)41-29(39)13-11-27(36)37)20-17-23(33)22-18-21(20)32(22,4)5/h10-13,15-16,20-22H,6-9,14,17-18H2,1-5H3,(H,34,35)(H,36,37)/t20?,21-,22+/m0/s1
• InChIKey: AMKTUPIZXBUPAF-JTGIGXABSA-N
• XLogP: 5.75
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid?

The IUPAC name of 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid (CID 91330382) is 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid?

The canonical SMILES for 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid is CCCCCCC(C)(C)c1cc(OC(=O)C=CC(=O)O)c(C2CC(=O)[C@H]3C[C@@H]2C3(C)C)c(OC(=O)C=CC(=O)O)c1.

What is the InChIKey of 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid?

The InChIKey is AMKTUPIZXBUPAF-JTGIGXABSA-N. The full InChI is InChI=1S/C32H40O9/c1-6-7-8-9-14-31(2,3)19-15-24(40-28(38)12-10-26(34)35)30(25(16-19)41-29(39)13-11-27(36)37)20-17-23(33)22-18-21(20)32(22,4)5/h10-13,15-16,20-22H,6-9,14,17-18H2,1-5H3,(H,34,35)(H,36,37)/t20?,21-,22+/m0/s1.

What are the key properties of 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid?

4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid has a molecular weight of 568.66 g/mol, XLogP of 5.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-carboxyprop-2-enoyloxy)-2-[(1S,5S)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-5-(2-methyloctan-2-yl)phenoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 91330382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).