1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one

C33H48O3 — CID 67819740

IUPAC1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one
SMILESCCCCCCCCCC(=O)C1(C2CCC(OC3CCCCO3)CC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C33H48O3/c1-2-3-4-5-6-7-11-16-31(34)33(24-22-28(23-25-33)27-14-9-8-10-15-27)29-18-20-30(21-19-29)36-32-17-12-13-26-35-32/h8-10,14-15,22-24,29-30,32H,2-7,11-13,16-21,25-26H2,1H3
InChIKeyKEJIPQHXTLLBKR-UHFFFAOYSA-N
MW492.74 g/mol
LogP8.83
Rot. Bonds13

About 1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one

1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one (PubChem CID 67819740) has the molecular formula C33H48O3 and a molecular weight of 492.74 g/mol. Its IUPAC name is 1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one.

Molecular Properties

Compound Name1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one
PubChem CID67819740
Molecular FormulaC33H48O3
Molecular Weight492.74 g/mol
Exact Mass492.36
IUPAC Name1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one
SMILESCCCCCCCCCC(=O)C1(C2CCC(OC3CCCCO3)CC2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C33H48O3/c1-2-3-4-5-6-7-11-16-31(34)33(24-22-28(23-25-33)27-14-9-8-10-15-27)29-18-20-30(21-19-29)36-32-17-12-13-26-35-32/h8-10,14-15,22-24,29-30,32H,2-7,11-13,16-21,25-26H2,1H3
InChIKeyKEJIPQHXTLLBKR-UHFFFAOYSA-N
XLogP8.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one?
The IUPAC name of 1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one (CID 67819740) is 1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one.
What is the SMILES notation for 1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one?
The canonical SMILES for 1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one is CCCCCCCCCC(=O)C1(C2CCC(OC3CCCCO3)CC2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one?
The InChIKey is KEJIPQHXTLLBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O3/c1-2-3-4-5-6-7-11-16-31(34)33(24-22-28(23-25-33)27-14-9-8-10-15-27)29-18-20-30(21-19-29)36-32-17-12-13-26-35-32/h8-10,14-15,22-24,29-30,32H,2-7,11-13,16-21,25-26H2,1H3.
What are the key properties of 1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one?
1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one has a molecular weight of 492.74 g/mol, XLogP of 8.83, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(oxan-2-yloxy)cyclohexyl]-4-phenylcyclohexa-2,4-dien-1-yl]decan-1-one is sourced from PubChem (CID 67819740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).