(3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione

C24H38O4 — CID 54711428

IUPAC(3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione
SMILESCCCCCC1CC1CC1CC1CCCCCCC/C(O)=C1/C(=O)COC1=O
InChIInChI=1S/C24H38O4/c1-2-3-7-10-17-13-19(17)15-20-14-18(20)11-8-5-4-6-9-12-21(25)23-22(26)16-28-24(23)27/h17-20,25H,2-16H2,1H3/b23-21+
InChIKeyRUZRJXUHMWCPBV-XTQSDGFTSA-N
MW390.56 g/mol
LogP5.90
Rot. Bonds14

About (3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione

(3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione (PubChem CID 54711428) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione
PubChem CID54711428
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione
SMILESCCCCCC1CC1CC1CC1CCCCCCC/C(O)=C1/C(=O)COC1=O
InChIInChI=1S/C24H38O4/c1-2-3-7-10-17-13-19(17)15-20-14-18(20)11-8-5-4-6-9-12-21(25)23-22(26)16-28-24(23)27/h17-20,25H,2-16H2,1H3/b23-21+
InChIKeyRUZRJXUHMWCPBV-XTQSDGFTSA-N
XLogP5.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione?
The IUPAC name of (3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione (CID 54711428) is (3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione.
What is the SMILES notation for (3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione?
The canonical SMILES for (3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione is CCCCCC1CC1CC1CC1CCCCCCC/C(O)=C1/C(=O)COC1=O.
What is the InChIKey of (3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione?
The InChIKey is RUZRJXUHMWCPBV-XTQSDGFTSA-N. The full InChI is InChI=1S/C24H38O4/c1-2-3-7-10-17-13-19(17)15-20-14-18(20)11-8-5-4-6-9-12-21(25)23-22(26)16-28-24(23)27/h17-20,25H,2-16H2,1H3/b23-21+.
What are the key properties of (3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione?
(3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione has a molecular weight of 390.56 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[1-hydroxy-8-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]octylidene]oxolane-2,4-dione is sourced from PubChem (CID 54711428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).