(E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid

C16H28O5 — CID 170988576

IUPAC(E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid
SMILESCCC(=O)CCOC(C)(/C=C(\C)C(O)C(C)CC)C(=O)O
InChIInChI=1S/C16H28O5/c1-6-11(3)14(18)12(4)10-16(5,15(19)20)21-9-8-13(17)7-2/h10-11,14,18H,6-9H2,1-5H3,(H,19,20)/b12-10+
InChIKeyNLSIKSDFPRQNMY-ZRDIBKRKSA-N
MW300.40 g/mol
LogP2.57
Rot. Bonds10

About (E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid

(E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid (PubChem CID 170988576) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is (E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid.

Molecular Properties

Compound Name(E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid
PubChem CID170988576
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name(E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid
SMILESCCC(=O)CCOC(C)(/C=C(\C)C(O)C(C)CC)C(=O)O
InChIInChI=1S/C16H28O5/c1-6-11(3)14(18)12(4)10-16(5,15(19)20)21-9-8-13(17)7-2/h10-11,14,18H,6-9H2,1-5H3,(H,19,20)/b12-10+
InChIKeyNLSIKSDFPRQNMY-ZRDIBKRKSA-N
XLogP2.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2E,4S,6Z,9E,11R)-11-hydroxy-7-(hydroxymethyl)-4,11-dimethyl-4-(4-methylpent-3-enyl)-8-oxocycloundeca-2,6,9-trien-1-yl] 2-methylpropanoate
CID 137632180
(5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 169491677
Albocycline B
CID 146682825
[(3R,4E,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-4,9-dien-7-yl] 3-methylbutanoate
CID 146162666
(5R,8S,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 172014160
[(1R,6R)-6-acetyl-6-hydroxycyclohex-2-en-1-yl] acetate
CID 10888877
2-(6-Hydroxy-4-propan-2-yl-1-propylcyclohexa-2,4-dien-1-yl)oxyacetic acid
CID 69378857
(4Z)-2-acetyl-2-acetyloxy-10-hydroxy-5,9-dimethyldeca-4,8-dienoic acid
CID 88074047
[(3Z,7S,8R,9E,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate
CID 118649571
[(3Z,7S,8R,9Z,12R)-12-[(Z)-but-2-en-2-yl]-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate
CID 144993692
(12-But-2-en-2-yl-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl) 3-methylbutanoate
CID 173618587
[(7S,8R,12R)-12-but-2-en-2-yl-8-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododeca-3,9-dien-7-yl] 3-methylbutanoate
CID 173618588

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid?
The IUPAC name of (E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid (CID 170988576) is (E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid.
What is the SMILES notation for (E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid?
The canonical SMILES for (E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid is CCC(=O)CCOC(C)(/C=C(\C)C(O)C(C)CC)C(=O)O.
What is the InChIKey of (E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid?
The InChIKey is NLSIKSDFPRQNMY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H28O5/c1-6-11(3)14(18)12(4)10-16(5,15(19)20)21-9-8-13(17)7-2/h10-11,14,18H,6-9H2,1-5H3,(H,19,20)/b12-10+.
What are the key properties of (E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid?
(E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid has a molecular weight of 300.40 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-2,4,6-trimethyl-2-(3-oxopentoxy)oct-3-enoic acid is sourced from PubChem (CID 170988576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).