[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate

C10H14O3 — CID 146768055

IUPAC[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate
SMILESCO[C@@H]1C=CC(COC(C)=O)=CC1
InChIInChI=1S/C10H14O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-5,10H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyRRAAXELDFGKEKM-SNVBAGLBSA-N
MW182.22 g/mol
LogP1.45
Rot. Bonds3

About [(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate

[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate (PubChem CID 146768055) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate
PubChem CID146768055
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate
SMILESCO[C@@H]1C=CC(COC(C)=O)=CC1
InChIInChI=1S/C10H14O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-5,10H,6-7H2,1-2H3/t10-/m1/s1
InChIKeyRRAAXELDFGKEKM-SNVBAGLBSA-N
XLogP1.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate?
The IUPAC name of [(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate (CID 146768055) is [(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate.
What is the SMILES notation for [(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate?
The canonical SMILES for [(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate is CO[C@@H]1C=CC(COC(C)=O)=CC1.
What is the InChIKey of [(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate?
The InChIKey is RRAAXELDFGKEKM-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-5,10H,6-7H2,1-2H3/t10-/m1/s1.
What are the key properties of [(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate?
[(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate has a molecular weight of 182.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-methoxycyclohexa-1,5-dien-1-yl]methyl acetate is sourced from PubChem (CID 146768055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).