1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol

C20H36O3 — CID 144517640

IUPAC1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol
SMILESCC(=O)C1=CC(C(C)C)=CC(C(C)C)C1.CCCOC(O)CC
InChIInChI=1S/C14H22O.C6H14O2/c1-9(2)12-6-13(10(3)4)8-14(7-12)11(5)15;1-3-5-8-6(7)4-2/h6-7,9-10,13H,8H2,1-5H3;6-7H,3-5H2,1-2H3
InChIKeySXXNXDUBCUZPBT-UHFFFAOYSA-N
MW324.51 g/mol
LogP4.90
Rot. Bonds7

About 1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol

1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol (PubChem CID 144517640) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol.

Molecular Properties

Compound Name1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol
PubChem CID144517640
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol
SMILESCC(=O)C1=CC(C(C)C)=CC(C(C)C)C1.CCCOC(O)CC
InChIInChI=1S/C14H22O.C6H14O2/c1-9(2)12-6-13(10(3)4)8-14(7-12)11(5)15;1-3-5-8-6(7)4-2/h6-7,9-10,13H,8H2,1-5H3;6-7H,3-5H2,1-2H3
InChIKeySXXNXDUBCUZPBT-UHFFFAOYSA-N
XLogP4.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2Z,4Z)-6-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-2-propylocta-2,4-dien-1-one
CID 90877865
(Z)-4-[4-[hydroxy(propan-2-yloxy)methyl]cyclohexa-1,5-dien-1-yl]-6,9-dimethylideneundec-7-en-5-one
CID 144027245

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol?
The IUPAC name of 1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol (CID 144517640) is 1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol.
What is the SMILES notation for 1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol?
The canonical SMILES for 1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol is CC(=O)C1=CC(C(C)C)=CC(C(C)C)C1.CCCOC(O)CC.
What is the InChIKey of 1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol?
The InChIKey is SXXNXDUBCUZPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C6H14O2/c1-9(2)12-6-13(10(3)4)8-14(7-12)11(5)15;1-3-5-8-6(7)4-2/h6-7,9-10,13H,8H2,1-5H3;6-7H,3-5H2,1-2H3.
What are the key properties of 1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol?
1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol has a molecular weight of 324.51 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]ethanone;1-propoxypropan-1-ol is sourced from PubChem (CID 144517640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).