(E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid

C14H24O4 — CID 10491305

IUPAC(E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid
SMILESCC(C)[C@@H](OC1CCCCO1)[C@H](C)/C=C/C(=O)O
InChIInChI=1S/C14H24O4/c1-10(2)14(11(3)7-8-12(15)16)18-13-6-4-5-9-17-13/h7-8,10-11,13-14H,4-6,9H2,1-3H3,(H,15,16)/b8-7+/t11-,13?,14-/m1/s1
InChIKeyBFAZXUUQRLPDMV-MAFJYDLISA-N
MW256.34 g/mol
LogP2.83
Rot. Bonds6

About (E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid

(E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid (PubChem CID 10491305) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid
PubChem CID10491305
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid
SMILESCC(C)[C@@H](OC1CCCCO1)[C@H](C)/C=C/C(=O)O
InChIInChI=1S/C14H24O4/c1-10(2)14(11(3)7-8-12(15)16)18-13-6-4-5-9-17-13/h7-8,10-11,13-14H,4-6,9H2,1-3H3,(H,15,16)/b8-7+/t11-,13?,14-/m1/s1
InChIKeyBFAZXUUQRLPDMV-MAFJYDLISA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid with MolForge

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Related Compounds

(E)-5-(oxan-2-yloxy)-4-oxohex-2-enoic acid
CID 10823217
(E)-7-(oxan-2-yloxy)-4-oxooct-2-enoic acid
CID 10634810
2-(oxan-2-yloxy)propanoic acid
CID 542280
3-(oxan-2-yloxy)butanoic acid
CID 14279636
(Z)-6-(oxan-2-yloxy)non-2-enoic acid
CID 101108345
2-[(Z,2S)-hex-3-en-2-yl]oxyoxane
CID 58329904
(3R)-1-chloro-3-(oxan-2-yloxy)butan-2-one
CID 11506704
2-[(2S)-but-3-en-2-yl]oxyoxane
CID 11019115
(2S,3S)-2-methyl-3-(oxan-2-yloxy)butane-1,4-diol
CID 54016843
[(2R,3S)-1-hydroxy-3-(oxan-2-yloxy)butan-2-yl]carbamic acid
CID 90284220
(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one
CID 57239627
2-butan-2-yloxyoxane
CID 559028

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid?
The IUPAC name of (E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid (CID 10491305) is (E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid.
What is the SMILES notation for (E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid?
The canonical SMILES for (E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid is CC(C)[C@@H](OC1CCCCO1)[C@H](C)/C=C/C(=O)O.
What is the InChIKey of (E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid?
The InChIKey is BFAZXUUQRLPDMV-MAFJYDLISA-N. The full InChI is InChI=1S/C14H24O4/c1-10(2)14(11(3)7-8-12(15)16)18-13-6-4-5-9-17-13/h7-8,10-11,13-14H,4-6,9H2,1-3H3,(H,15,16)/b8-7+/t11-,13?,14-/m1/s1.
What are the key properties of (E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid?
(E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid has a molecular weight of 256.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoic acid is sourced from PubChem (CID 10491305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).