(2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid

C27H46O7 — CID 118035484

About (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid

(2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid (PubChem CID 118035484) has the molecular formula C27H46O7 and a molecular weight of 482.66 g/mol. Its IUPAC name is (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid
• PubChem CID: 118035484
• Molecular Formula: C27H46O7
• Molecular Weight: 482.66 g/mol
• Exact Mass: 482.32
• IUPAC Name: (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid
• SMILES: CCC(C)CC(C)CC(C)CC(C)/C=C(C)/C=C(/CC(C)C(=O)OCC[C@H](O)C(=O)O)C(=O)O
• InChI: InChI=1S/C27H46O7/c1-8-17(2)11-18(3)12-19(4)13-20(5)14-21(6)15-23(25(29)30)16-22(7)27(33)34-10-9-24(28)26(31)32/h14-15,17-20,22,24,28H,8-13,16H2,1-7H3,(H,29,30)(H,31,32)/b21-14+,23-15-/t17?,18?,19?,20?,22?,24-/m0/s1
• InChIKey: RWCUYHPYSSLLBJ-MSNUADCOSA-N
• XLogP: 5.47
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.66
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid?

The IUPAC name of (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid (CID 118035484) is (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid.

What is the SMILES notation for (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid?

The canonical SMILES for (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid is CCC(C)CC(C)CC(C)CC(C)/C=C(C)/C=C(/CC(C)C(=O)OCC[C@H](O)C(=O)O)C(=O)O.

What is the InChIKey of (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid?

The InChIKey is RWCUYHPYSSLLBJ-MSNUADCOSA-N. The full InChI is InChI=1S/C27H46O7/c1-8-17(2)11-18(3)12-19(4)13-20(5)14-21(6)15-23(25(29)30)16-22(7)27(33)34-10-9-24(28)26(31)32/h14-15,17-20,22,24,28H,8-13,16H2,1-7H3,(H,29,30)(H,31,32)/b21-14+,23-15-/t17?,18?,19?,20?,22?,24-/m0/s1.

What are the key properties of (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid?

(2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid has a molecular weight of 482.66 g/mol, XLogP of 5.47, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-2-[3-[(3S)-3-carboxy-3-hydroxypropoxy]-2-methyl-3-oxopropyl]-4,6,8,10,12-pentamethyltetradeca-2,4-dienoic acid is sourced from PubChem (CID 118035484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).