1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene

C16H23ClO4 — CID 14852324

IUPAC1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
SMILESCOc1c(C)c(C/C=C(\C)CCl)c(OC)c(OC)c1OC
InChIInChI=1S/C16H23ClO4/c1-10(9-17)7-8-12-11(2)13(18-3)15(20-5)16(21-6)14(12)19-4/h7H,8-9H2,1-6H3/b10-7+
InChIKeyHBWODJKZTQEUDZ-JXMROGBWSA-N
MW314.81 g/mol
LogP3.76
Rot. Bonds7

About 1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene

1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene (PubChem CID 14852324) has the molecular formula C16H23ClO4 and a molecular weight of 314.81 g/mol. Its IUPAC name is 1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene.

Molecular Properties

Compound Name1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
PubChem CID14852324
Molecular FormulaC16H23ClO4
Molecular Weight314.81 g/mol
Exact Mass314.13
IUPAC Name1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene
SMILESCOc1c(C)c(C/C=C(\C)CCl)c(OC)c(OC)c1OC
InChIInChI=1S/C16H23ClO4/c1-10(9-17)7-8-12-11(2)13(18-3)15(20-5)16(21-6)14(12)19-4/h7H,8-9H2,1-6H3/b10-7+
InChIKeyHBWODJKZTQEUDZ-JXMROGBWSA-N
XLogP3.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene?
The IUPAC name of 1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene (CID 14852324) is 1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene.
What is the SMILES notation for 1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene?
The canonical SMILES for 1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene is COc1c(C)c(C/C=C(\C)CCl)c(OC)c(OC)c1OC.
What is the InChIKey of 1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene?
The InChIKey is HBWODJKZTQEUDZ-JXMROGBWSA-N. The full InChI is InChI=1S/C16H23ClO4/c1-10(9-17)7-8-12-11(2)13(18-3)15(20-5)16(21-6)14(12)19-4/h7H,8-9H2,1-6H3/b10-7+.
What are the key properties of 1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene?
1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene has a molecular weight of 314.81 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-chloro-3-methylbut-2-enyl]-2,3,4,5-tetramethoxy-6-methylbenzene is sourced from PubChem (CID 14852324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).