benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate

C21H27ClO4 — CID 142141261

IUPACbenzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)O.O=CC1=CCC=C(Cl)C=C1.c1ccccc1
InChIInChI=1S/C8H7ClO.C7H14O3.C6H6/c9-8-3-1-2-7(6-10)4-5-8;1-5(2)10-6(8)7(3,4)9;1-2-4-6-5-3-1/h2-6H,1H2;5,9H,1-4H3;1-6H
InChIKeyRWSNZXKDHVLTSI-UHFFFAOYSA-N
MW378.90 g/mol
LogP4.59
Rot. Bonds3

About benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate

benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate (PubChem CID 142141261) has the molecular formula C21H27ClO4 and a molecular weight of 378.90 g/mol. Its IUPAC name is benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namebenzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate
PubChem CID142141261
Molecular FormulaC21H27ClO4
Molecular Weight378.90 g/mol
Exact Mass378.16
IUPAC Namebenzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)O.O=CC1=CCC=C(Cl)C=C1.c1ccccc1
InChIInChI=1S/C8H7ClO.C7H14O3.C6H6/c9-8-3-1-2-7(6-10)4-5-8;1-5(2)10-6(8)7(3,4)9;1-2-4-6-5-3-1/h2-6H,1H2;5,9H,1-4H3;1-6H
InChIKeyRWSNZXKDHVLTSI-UHFFFAOYSA-N
XLogP4.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate?
The IUPAC name of benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate (CID 142141261) is benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate.
What is the SMILES notation for benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate?
The canonical SMILES for benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate is CC(C)OC(=O)C(C)(C)O.O=CC1=CCC=C(Cl)C=C1.c1ccccc1.
What is the InChIKey of benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate?
The InChIKey is RWSNZXKDHVLTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO.C7H14O3.C6H6/c9-8-3-1-2-7(6-10)4-5-8;1-5(2)10-6(8)7(3,4)9;1-2-4-6-5-3-1/h2-6H,1H2;5,9H,1-4H3;1-6H.
What are the key properties of benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate?
benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate has a molecular weight of 378.90 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;5-chlorocyclohepta-1,4,6-triene-1-carbaldehyde;propan-2-yl 2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 142141261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).