methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate

C20H31ClO3 — CID 123701165

IUPACmethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate
SMILESCC=C(C)C(=C(C)C(C)=CC=C(C)Cl)C(OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H31ClO3/c1-10-13(2)17(16(5)14(3)11-12-15(4)21)18(19(22)23-9)24-20(6,7)8/h10-12,18H,1-9H3
InChIKeyHPIHFMZUKJVIAW-UHFFFAOYSA-N
MW354.92 g/mol
LogP5.71
Rot. Bonds6

About methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate

methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate (PubChem CID 123701165) has the molecular formula C20H31ClO3 and a molecular weight of 354.92 g/mol. Its IUPAC name is methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate.

Molecular Properties

Compound Namemethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate
PubChem CID123701165
Molecular FormulaC20H31ClO3
Molecular Weight354.92 g/mol
Exact Mass354.20
IUPAC Namemethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate
SMILESCC=C(C)C(=C(C)C(C)=CC=C(C)Cl)C(OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H31ClO3/c1-10-13(2)17(16(5)14(3)11-12-15(4)21)18(19(22)23-9)24-20(6,7)8/h10-12,18H,1-9H3
InChIKeyHPIHFMZUKJVIAW-UHFFFAOYSA-N
XLogP5.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.92
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hex-4-enoate
CID 134590702
methyl (E)-3-methylidene-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)hept-4-enoate
CID 162593829
ethyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 10749668
Methyl 4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 15200909
ethyl 4,6-dimethyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 85157189
ethyl (2R)-4-methyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 58886818
(6R)-6-methoxycarbonyl-4-methyl-5,6-dihydropyran
CID 67905106
dimethyl (E,6S)-4-chloro-3-methyl-2-methylidene-6-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylidenehept-3-enedioate
CID 89013100
Ethyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate
CID 123183731
3-But-2-en-2-yl-8-methoxy-4-methyl-5-methylidene-2-[(2-methylpropan-2-yl)oxy]nona-3,6,8-trienoic acid
CID 123197829
(5E)-3-but-2-en-2-yl-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]-8-oxonona-3,5-dienoic acid
CID 123645274
2-[(2-Methylpropan-2-yl)oxy]-3-prop-1-en-2-ylnona-3,5,7-trienoic acid
CID 123778647

Frequently Asked Questions

What is the IUPAC name of methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate?
The IUPAC name of methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate (CID 123701165) is methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate.
What is the SMILES notation for methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate?
The canonical SMILES for methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate is CC=C(C)C(=C(C)C(C)=CC=C(C)Cl)C(OC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate?
The InChIKey is HPIHFMZUKJVIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClO3/c1-10-13(2)17(16(5)14(3)11-12-15(4)21)18(19(22)23-9)24-20(6,7)8/h10-12,18H,1-9H3.
What are the key properties of methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate?
methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate has a molecular weight of 354.92 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-but-2-en-2-yl-8-chloro-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxy]nona-3,5,7-trienoate is sourced from PubChem (CID 123701165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).