1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one

C43H66O — CID 70445108

IUPAC1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
SMILESCCCC1CCC(c2ccc(CCCCCCC(=O)CCCCCCc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C43H66O/c1-3-13-35-19-27-39(28-20-35)41-31-23-37(24-32-41)15-9-5-7-11-17-43(44)18-12-8-6-10-16-38-25-33-42(34-26-38)40-29-21-36(14-4-2)22-30-40/h23-26,31-36,39-40H,3-22,27-30H2,1-2H3
InChIKeyQGQAZJHJNPEGIL-UHFFFAOYSA-N
MW599.00 g/mol
LogP13.09
Rot. Bonds20

About 1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one

1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one (PubChem CID 70445108) has the molecular formula C43H66O and a molecular weight of 599.00 g/mol. Its IUPAC name is 1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one.

Molecular Properties

Compound Name1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
PubChem CID70445108
Molecular FormulaC43H66O
Molecular Weight599.00 g/mol
Exact Mass598.51
IUPAC Name1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one
SMILESCCCC1CCC(c2ccc(CCCCCCC(=O)CCCCCCc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C43H66O/c1-3-13-35-19-27-39(28-20-35)41-31-23-37(24-32-41)15-9-5-7-11-17-43(44)18-12-8-6-10-16-38-25-33-42(34-26-38)40-29-21-36(14-4-2)22-30-40/h23-26,31-36,39-40H,3-22,27-30H2,1-2H3
InChIKeyQGQAZJHJNPEGIL-UHFFFAOYSA-N
XLogP13.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.00
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,7-bis[4-(4-propylcyclohexyl)phenyl]heptan-4-one
CID 70444896
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1,9-bis[4-(4-propanoylcyclohexyl)phenyl]nonan-5-one
CID 70444310
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1,7-bis[4-(4-propanoylcyclohexyl)phenyl]heptan-4-one
CID 70445056
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325

Frequently Asked Questions

What is the IUPAC name of 1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one?
The IUPAC name of 1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one (CID 70445108) is 1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one.
What is the SMILES notation for 1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one?
The canonical SMILES for 1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one is CCCC1CCC(c2ccc(CCCCCCC(=O)CCCCCCc3ccc(C4CCC(CCC)CC4)cc3)cc2)CC1.
What is the InChIKey of 1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one?
The InChIKey is QGQAZJHJNPEGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66O/c1-3-13-35-19-27-39(28-20-35)41-31-23-37(24-32-41)15-9-5-7-11-17-43(44)18-12-8-6-10-16-38-25-33-42(34-26-38)40-29-21-36(14-4-2)22-30-40/h23-26,31-36,39-40H,3-22,27-30H2,1-2H3.
What are the key properties of 1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one?
1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one has a molecular weight of 599.00 g/mol, XLogP of 13.09, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13-bis[4-(4-propylcyclohexyl)phenyl]tridecan-7-one is sourced from PubChem (CID 70445108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).