[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate

C25H37ClO4 — CID 118674734

IUPAC[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate
SMILESCOC1=C(Cl)C(=O)C(OC(C)=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1C
InChIInChI=1S/C25H37ClO4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-21-19(5)24(29-7)22(26)23(28)25(21)30-20(6)27/h10,12,14,19,21,25H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
InChIKeyFTNGIWQXDPMYAT-NXGXIAAHSA-N
MW437.02 g/mol
LogP6.66
Rot. Bonds10

About [3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate

[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate (PubChem CID 118674734) has the molecular formula C25H37ClO4 and a molecular weight of 437.02 g/mol. Its IUPAC name is [3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate
PubChem CID118674734
Molecular FormulaC25H37ClO4
Molecular Weight437.02 g/mol
Exact Mass436.24
IUPAC Name[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate
SMILESCOC1=C(Cl)C(=O)C(OC(C)=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1C
InChIInChI=1S/C25H37ClO4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-21-19(5)24(29-7)22(26)23(28)25(21)30-20(6)27/h10,12,14,19,21,25H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
InChIKeyFTNGIWQXDPMYAT-NXGXIAAHSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.02
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate with MolForge

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Related Compounds

[3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 145001962
[(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
CID 156580334
[6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
CID 75984296
[(1R,5R,6R)-6-[(2E,6E)-3,7-dimethyl-8-(4-methyl-5-methylideneoxolan-2-yl)octa-2,6-dienyl]-2-methoxy-3,5-dimethyl-4-oxocyclohex-2-en-1-yl] acetate
CID 118528819
4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 71114015
(4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
CID 170328442
2-chloro-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674631
4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66794142
2-methoxy-6-methyl-3-phenylmethoxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol
CID 123956700
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337
[4-methyl-5-oxo-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2H-thiophen-3-yl] acetate
CID 25009449
(4S,5S,6S)-3-(3-aminopropylamino)-4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 130357896

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate?
The IUPAC name of [3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate (CID 118674734) is [3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate is COC1=C(Cl)C(=O)C(OC(C)=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1C.
What is the InChIKey of [3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate?
The InChIKey is FTNGIWQXDPMYAT-NXGXIAAHSA-N. The full InChI is InChI=1S/C25H37ClO4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-21-19(5)24(29-7)22(26)23(28)25(21)30-20(6)27/h10,12,14,19,21,25H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+.
What are the key properties of [3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate?
[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate has a molecular weight of 437.02 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 118674734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).