1-(chloromethoxymethyl)cyclohexa-1,3-diene

C8H11ClO — CID 90055907

IUPAC1-(chloromethoxymethyl)cyclohexa-1,3-diene
SMILESClCOCC1=CC=CCC1
InChIInChI=1S/C8H11ClO/c9-7-10-6-8-4-2-1-3-5-8/h1-2,4H,3,5-7H2
InChIKeyUUMULPAUSCPARH-UHFFFAOYSA-N
MW158.63 g/mol
LogP2.48
Rot. Bonds3

About 1-(chloromethoxymethyl)cyclohexa-1,3-diene

1-(chloromethoxymethyl)cyclohexa-1,3-diene (PubChem CID 90055907) has the molecular formula C8H11ClO and a molecular weight of 158.63 g/mol. Its IUPAC name is 1-(chloromethoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(chloromethoxymethyl)cyclohexa-1,3-diene
PubChem CID90055907
Molecular FormulaC8H11ClO
Molecular Weight158.63 g/mol
Exact Mass158.05
IUPAC Name1-(chloromethoxymethyl)cyclohexa-1,3-diene
SMILESClCOCC1=CC=CCC1
InChIInChI=1S/C8H11ClO/c9-7-10-6-8-4-2-1-3-5-8/h1-2,4H,3,5-7H2
InChIKeyUUMULPAUSCPARH-UHFFFAOYSA-N
XLogP2.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.63
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-1-(methoxymethyl)cyclohexa-1,3-diene
CID 163495633
1-(Methoxymethyl)cyclohexa-1,3-diene
CID 20495682
3-propyl-2H-pyran
CID 21502974
2-(2-Chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine
CID 57454154
2-(3-Chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxine
CID 57454157
(1E,3Z,5Z)-1-(methoxymethyl)cycloocta-1,3,5-triene
CID 66890141
1-(Methoxymethyl)cycloocta-1,3,5-triene
CID 66890142
6-Chloro-1-(methoxymethyl)cyclohexa-1,3-diene
CID 68092378
Cyclohexa-1,3-dien-1-ylmethyl carbonochloridate
CID 89035104
2,6-Bis(chloromethoxymethyl)cyclohexa-1,3-diene
CID 89604258
1-(3-Methoxyprop-1-enyl)cyclohexa-1,3-diene
CID 123509769
3-ethenyl-5-methylidene-4-prop-1-en-2-yl-2H-pyran
CID 142279284

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(chloromethoxymethyl)cyclohexa-1,3-diene (CID 90055907) is 1-(chloromethoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(chloromethoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(chloromethoxymethyl)cyclohexa-1,3-diene is ClCOCC1=CC=CCC1.
What is the InChIKey of 1-(chloromethoxymethyl)cyclohexa-1,3-diene?
The InChIKey is UUMULPAUSCPARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO/c9-7-10-6-8-4-2-1-3-5-8/h1-2,4H,3,5-7H2.
What are the key properties of 1-(chloromethoxymethyl)cyclohexa-1,3-diene?
1-(chloromethoxymethyl)cyclohexa-1,3-diene has a molecular weight of 158.63 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 90055907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).