2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid

C24H44O5 — CID 18639598

IUPAC2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid
SMILESC=CCCC(CC(O)C(CCCCCCCCCC)C(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C24H44O5/c1-3-5-7-8-9-10-11-12-16-21(24(26)27)22(25)19-20(15-6-4-2)29-23-17-13-14-18-28-23/h4,20-23,25H,2-3,5-19H2,1H3,(H,26,27)/t20?,21?,22?,23-/m1/s1
InChIKeyCGZVOMDVSQKYRZ-LYUBNGADSA-N
MW412.61 g/mol
LogP5.85
Rot. Bonds18

About 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid

2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid (PubChem CID 18639598) has the molecular formula C24H44O5 and a molecular weight of 412.61 g/mol. Its IUPAC name is 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid.

Molecular Properties

Compound Name2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid
PubChem CID18639598
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid
SMILESC=CCCC(CC(O)C(CCCCCCCCCC)C(=O)O)O[C@@H]1CCCCO1
InChIInChI=1S/C24H44O5/c1-3-5-7-8-9-10-11-12-16-21(24(26)27)22(25)19-20(15-6-4-2)29-23-17-13-14-18-28-23/h4,20-23,25H,2-3,5-19H2,1H3,(H,26,27)/t20?,21?,22?,23-/m1/s1
InChIKeyCGZVOMDVSQKYRZ-LYUBNGADSA-N
XLogP5.85
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.85
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-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid?
The IUPAC name of 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid (CID 18639598) is 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid.
What is the SMILES notation for 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid?
The canonical SMILES for 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid is C=CCCC(CC(O)C(CCCCCCCCCC)C(=O)O)O[C@@H]1CCCCO1.
What is the InChIKey of 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid?
The InChIKey is CGZVOMDVSQKYRZ-LYUBNGADSA-N. The full InChI is InChI=1S/C24H44O5/c1-3-5-7-8-9-10-11-12-16-21(24(26)27)22(25)19-20(15-6-4-2)29-23-17-13-14-18-28-23/h4,20-23,25H,2-3,5-19H2,1H3,(H,26,27)/t20?,21?,22?,23-/m1/s1.
What are the key properties of 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid?
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid has a molecular weight of 412.61 g/mol, XLogP of 5.85, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyhept-6-enyl]dodecanoic acid is sourced from PubChem (CID 18639598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).