[(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate

C11H15ClO3 — CID 89208791

IUPAC[(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate
SMILESCOCC1C=CC(COC(=O)Cl)=C[C@@H]1C
InChIInChI=1S/C11H15ClO3/c1-8-5-9(6-15-11(12)13)3-4-10(8)7-14-2/h3-5,8,10H,6-7H2,1-2H3/t8-,10?/m0/s1
InChIKeyWZQHPRXCILJRKU-PEHGTWAWSA-N
MW230.69 g/mol
LogP2.76
Rot. Bonds4

About [(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate

[(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate (PubChem CID 89208791) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is [(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate.

Molecular Properties

Compound Name[(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate
PubChem CID89208791
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Name[(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate
SMILESCOCC1C=CC(COC(=O)Cl)=C[C@@H]1C
InChIInChI=1S/C11H15ClO3/c1-8-5-9(6-15-11(12)13)3-4-10(8)7-14-2/h3-5,8,10H,6-7H2,1-2H3/t8-,10?/m0/s1
InChIKeyWZQHPRXCILJRKU-PEHGTWAWSA-N
XLogP2.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate?
The IUPAC name of [(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate (CID 89208791) is [(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate.
What is the SMILES notation for [(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate?
The canonical SMILES for [(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate is COCC1C=CC(COC(=O)Cl)=C[C@@H]1C.
What is the InChIKey of [(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate?
The InChIKey is WZQHPRXCILJRKU-PEHGTWAWSA-N. The full InChI is InChI=1S/C11H15ClO3/c1-8-5-9(6-15-11(12)13)3-4-10(8)7-14-2/h3-5,8,10H,6-7H2,1-2H3/t8-,10?/m0/s1.
What are the key properties of [(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate?
[(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate has a molecular weight of 230.69 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(methoxymethyl)-3-methylcyclohexa-1,5-dien-1-yl]methyl carbonochloridate is sourced from PubChem (CID 89208791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).