2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

C23H40O5 — CID 21450499

IUPAC2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(C(=O)O)C1C(/C=C/C(C)(O)CCCCC)CCC12OCCO2
InChIInChI=1S/C23H40O5/c1-4-6-8-10-19(21(24)25)20-18(12-15-23(20)27-16-17-28-23)11-14-22(3,26)13-9-7-5-2/h11,14,18-20,26H,4-10,12-13,15-17H2,1-3H3,(H,24,25)/b14-11+
InChIKeyVNZWEESXAVXXCW-SDNWHVSQSA-N
MW396.57 g/mol
LogP4.92
Rot. Bonds12

About 2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid

2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (PubChem CID 21450499) has the molecular formula C23H40O5 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.

Molecular Properties

Compound Name2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
PubChem CID21450499
Molecular FormulaC23H40O5
Molecular Weight396.57 g/mol
Exact Mass396.29
IUPAC Name2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid
SMILESCCCCCC(C(=O)O)C1C(/C=C/C(C)(O)CCCCC)CCC12OCCO2
InChIInChI=1S/C23H40O5/c1-4-6-8-10-19(21(24)25)20-18(12-15-23(20)27-16-17-28-23)11-14-22(3,26)13-9-7-5-2/h11,14,18-20,26H,4-10,12-13,15-17H2,1-3H3,(H,24,25)/b14-11+
InChIKeyVNZWEESXAVXXCW-SDNWHVSQSA-N
XLogP4.92
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The IUPAC name of 2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid (CID 21450499) is 2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid.
What is the SMILES notation for 2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The canonical SMILES for 2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is CCCCCC(C(=O)O)C1C(/C=C/C(C)(O)CCCCC)CCC12OCCO2.
What is the InChIKey of 2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
The InChIKey is VNZWEESXAVXXCW-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H40O5/c1-4-6-8-10-19(21(24)25)20-18(12-15-23(20)27-16-17-28-23)11-14-22(3,26)13-9-7-5-2/h11,14,18-20,26H,4-10,12-13,15-17H2,1-3H3,(H,24,25)/b14-11+.
What are the key properties of 2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid?
2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid has a molecular weight of 396.57 g/mol, XLogP of 4.92, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(E)-3-hydroxy-3-methyloct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoic acid is sourced from PubChem (CID 21450499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).