2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione

C14H18O4 — CID 10490899

IUPAC2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1(C)OC[C@](C)(CCC2=CC(=O)C=CC2=O)O1
InChIInChI=1S/C14H18O4/c1-13(2)17-9-14(3,18-13)7-6-10-8-11(15)4-5-12(10)16/h4-5,8H,6-7,9H2,1-3H3/t14-/m0/s1
InChIKeyPKJMWYLNPSCFCM-AWEZNQCLSA-N
MW250.29 g/mol
LogP1.94
Rot. Bonds3

About 2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione

2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10490899) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10490899
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1(C)OC[C@](C)(CCC2=CC(=O)C=CC2=O)O1
InChIInChI=1S/C14H18O4/c1-13(2)17-9-14(3,18-13)7-6-10-8-11(15)4-5-12(10)16/h4-5,8H,6-7,9H2,1-3H3/t14-/m0/s1
InChIKeyPKJMWYLNPSCFCM-AWEZNQCLSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione (CID 10490899) is 2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione is CC1(C)OC[C@](C)(CCC2=CC(=O)C=CC2=O)O1.
What is the InChIKey of 2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PKJMWYLNPSCFCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18O4/c1-13(2)17-9-14(3,18-13)7-6-10-8-11(15)4-5-12(10)16/h4-5,8H,6-7,9H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione?
2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 250.29 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10490899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).