methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate

C15H21ClO3 — CID 68535929

IUPACmethyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)CC1C=CC(C(=O)CCCCl)=CC1(C)C
InChIInChI=1S/C15H21ClO3/c1-15(2)10-11(13(17)5-4-8-16)6-7-12(15)9-14(18)19-3/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyGPAPGDPVPNWPKM-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.28
Rot. Bonds6

About methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate

methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate (PubChem CID 68535929) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate
PubChem CID68535929
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)CC1C=CC(C(=O)CCCCl)=CC1(C)C
InChIInChI=1S/C15H21ClO3/c1-15(2)10-11(13(17)5-4-8-16)6-7-12(15)9-14(18)19-3/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyGPAPGDPVPNWPKM-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate?
The IUPAC name of methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate (CID 68535929) is methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate is COC(=O)CC1C=CC(C(=O)CCCCl)=CC1(C)C.
What is the InChIKey of methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate?
The InChIKey is GPAPGDPVPNWPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-15(2)10-11(13(17)5-4-8-16)6-7-12(15)9-14(18)19-3/h6-7,10,12H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate?
methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate has a molecular weight of 284.78 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorobutanoyl)-6,6-dimethylcyclohexa-2,4-dien-1-yl]acetate is sourced from PubChem (CID 68535929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).