[3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate

C23H33ClO4 — CID 177067637

IUPAC[3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
SMILESCCCCCC1=C(Cl)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC(C)=O
InChIInChI=1S/C23H33ClO4/c1-6-7-8-12-18-20(24)21(26)19(22(27)23(18)28-17(5)25)14-13-16(4)11-9-10-15(2)3/h10,13,23,26H,6-9,11-12,14H2,1-5H3/b16-13+
InChIKeyDTXRCPYJQZZART-DTQAZKPQSA-N
MW408.97 g/mol
LogP6.47
Rot. Bonds10

About [3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate

[3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate (PubChem CID 177067637) has the molecular formula C23H33ClO4 and a molecular weight of 408.97 g/mol. Its IUPAC name is [3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
PubChem CID177067637
Molecular FormulaC23H33ClO4
Molecular Weight408.97 g/mol
Exact Mass408.21
IUPAC Name[3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
SMILESCCCCCC1=C(Cl)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC(C)=O
InChIInChI=1S/C23H33ClO4/c1-6-7-8-12-18-20(24)21(26)19(22(27)23(18)28-17(5)25)14-13-16(4)11-9-10-15(2)3/h10,13,23,26H,6-9,11-12,14H2,1-5H3/b16-13+
InChIKeyDTXRCPYJQZZART-DTQAZKPQSA-N
XLogP6.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 56.47
H-Bond Donors ≤ 51
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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Related Compounds

[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-fluoro-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067661
3-(3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(methylamino)-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 140815926
4-(3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-pentylcyclohexa-3,5-diene-1,2-dione
CID 74932526
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(2,2-dimethylpropylamino)-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 118338861
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-pentyl-5-(2-phenylethyl)cyclohexa-3,5-diene-1,2-dione
CID 153143290
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dimethyl-5-pentylbenzene-1,3-diol
CID 167620799
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5,6-dipentylcyclohexa-3,5-diene-1,2-dione;2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-pentylcyclohexa-2,5-diene-1,4-dione;methane;pentane
CID 159276893
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentyl-1H-pyrrole
CID 156570794
(6E,10E)-2,6,10-trimethylnonacosa-2,6,10-trien-14-one
CID 11442518
[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
CID 156751518
[2-(3,7-dimethylocta-2,6-dienyl)-3-hydroxy-5-pentylphenoxy]methyl acetate
CID 156751543
3-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-5-[5-[(2Z)-3,6-dimethylhepta-2,5-dienyl]-6-hydroxy-3,4-dioxo-2-pentylcyclohexa-1,5-dien-1-yl]-4-hydroxy-6-pentylcyclohexa-3,5-diene-1,2-dione
CID 176845249

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate (CID 177067637) is [3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate is CCCCCC1=C(Cl)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1OC(C)=O.
What is the InChIKey of [3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is DTXRCPYJQZZART-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H33ClO4/c1-6-7-8-12-18-20(24)21(26)19(22(27)23(18)28-17(5)25)14-13-16(4)11-9-10-15(2)3/h10,13,23,26H,6-9,11-12,14H2,1-5H3/b16-13+.
What are the key properties of [3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate?
[3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 408.97 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 177067637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).