(E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C23H38O4 — CID 14656572

IUPAC(E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCC(C)(C)C(O)/C=C/C1C2CCC(O2)C1C/C=C/CCCC(=O)O
InChIInChI=1S/C23H38O4/c1-4-5-16-23(2,3)21(24)15-12-18-17(19-13-14-20(18)27-19)10-8-6-7-9-11-22(25)26/h6,8,12,15,17-21,24H,4-5,7,9-11,13-14,16H2,1-3H3,(H,25,26)/b8-6+,15-12+
InChIKeySOJWDMMKXYVUBZ-QWPOMPHKSA-N
MW378.55 g/mol
LogP5.11
Rot. Bonds12

About (E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

(E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 14656572) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID14656572
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCCCCC(C)(C)C(O)/C=C/C1C2CCC(O2)C1C/C=C/CCCC(=O)O
InChIInChI=1S/C23H38O4/c1-4-5-16-23(2,3)21(24)15-12-18-17(19-13-14-20(18)27-19)10-8-6-7-9-11-22(25)26/h6,8,12,15,17-21,24H,4-5,7,9-11,13-14,16H2,1-3H3,(H,25,26)/b8-6+,15-12+
InChIKeySOJWDMMKXYVUBZ-QWPOMPHKSA-N
XLogP5.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.11
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 (E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 14656572) is (E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CCCCC(C)(C)C(O)/C=C/C1C2CCC(O2)C1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is SOJWDMMKXYVUBZ-QWPOMPHKSA-N. The full InChI is InChI=1S/C23H38O4/c1-4-5-16-23(2,3)21(24)15-12-18-17(19-13-14-20(18)27-19)10-8-6-7-9-11-22(25)26/h6,8,12,15,17-21,24H,4-5,7,9-11,13-14,16H2,1-3H3,(H,25,26)/b8-6+,15-12+.
What are the key properties of (E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
(E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 378.55 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-[(E)-3-hydroxy-4,4-dimethyloct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 14656572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).