5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C23H38O4 — CID 56631543

IUPAC5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCCC(C)CCC(=O)[C@@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C23H38O4/c1-3-4-5-8-16(2)11-12-20(24)23-19-14-17(9-6-7-10-22(26)27)13-18(19)15-21(23)25/h9,16,18-19,21,23,25H,3-8,10-15H2,1-2H3,(H,26,27)/t16?,18-,19-,21+,23-/m0/s1
InChIKeyIDYPJIPQSCSHCI-VOHVPPEVSA-N
MW378.55 g/mol
LogP5.14
Rot. Bonds12

About 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 56631543) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID56631543
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCCC(C)CCC(=O)[C@@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C23H38O4/c1-3-4-5-8-16(2)11-12-20(24)23-19-14-17(9-6-7-10-22(26)27)13-18(19)15-21(23)25/h9,16,18-19,21,23,25H,3-8,10-15H2,1-2H3,(H,26,27)/t16?,18-,19-,21+,23-/m0/s1
InChIKeyIDYPJIPQSCSHCI-VOHVPPEVSA-N
XLogP5.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 56631543) is 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CCCCCC(C)CCC(=O)[C@@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is IDYPJIPQSCSHCI-VOHVPPEVSA-N. The full InChI is InChI=1S/C23H38O4/c1-3-4-5-8-16(2)11-12-20(24)23-19-14-17(9-6-7-10-22(26)27)13-18(19)15-21(23)25/h9,16,18-19,21,23,25H,3-8,10-15H2,1-2H3,(H,26,27)/t16?,18-,19-,21+,23-/m0/s1.
What are the key properties of 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 378.55 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-(4-methylnonanoyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 56631543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).