2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid

C24H44O5 — CID 67855741

IUPAC2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)=C(O)CC(CCCC)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/h20,23,25H,3-19H2,1-2H3,(H,26,27)/t20?,23-/m1/s1
InChIKeyGBWCGRXZMIHQOP-GWQXNCQPSA-N
MW412.61 g/mol
LogP6.91
Rot. Bonds17

About 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid

2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid (PubChem CID 67855741) 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]oxyheptylidene]dodecanoic acid.

Molecular Properties

Compound Name2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid
PubChem CID67855741
Molecular FormulaC24H44O5
Molecular Weight412.61 g/mol
Exact Mass412.32
IUPAC Name2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid
SMILESCCCCCCCCCCC(C(=O)O)=C(O)CC(CCCC)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/h20,23,25H,3-19H2,1-2H3,(H,26,27)/t20?,23-/m1/s1
InChIKeyGBWCGRXZMIHQOP-GWQXNCQPSA-N
XLogP6.91
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.91
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-2-enoic acid
CID 67855834
(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid
CID 67855716
2-[3-[(2R)-oxan-2-yl]oxyheptanoyl]dodecanoic acid
CID 54308956
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
CID 19794768
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
(5R)-5-(oxan-2-yloxy)undec-1-en-3-ol
CID 11832481
methyl (Z)-12-(oxan-2-yloxy)octadec-9-enoate
CID 10992948
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid?
The IUPAC name of 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid (CID 67855741) is 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid.
What is the SMILES notation for 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid?
The canonical SMILES for 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid is CCCCCCCCCCC(C(=O)O)=C(O)CC(CCCC)O[C@@H]1CCCCO1.
What is the InChIKey of 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid?
The InChIKey is GBWCGRXZMIHQOP-GWQXNCQPSA-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/h20,23,25H,3-19H2,1-2H3,(H,26,27)/t20?,23-/m1/s1.
What are the key properties of 2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid?
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid has a molecular weight of 412.61 g/mol, XLogP of 6.91, 17 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]oxyheptylidene]dodecanoic acid is sourced from PubChem (CID 67855741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).