1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one

C29H40O2 — CID 139210791

IUPAC1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(Cc2ccc(C(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C29H40O2/c1-3-5-7-9-11-13-28(30)26-19-15-24(16-20-26)23-25-17-21-27(22-18-25)29(31)14-12-10-8-6-4-2/h15-22H,3-14,23H2,1-2H3
InChIKeyZCUXMTCJPGNFHR-UHFFFAOYSA-N
MW420.64 g/mol
LogP8.36
Rot. Bonds16

About 1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one

1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one (PubChem CID 139210791) has the molecular formula C29H40O2 and a molecular weight of 420.64 g/mol. Its IUPAC name is 1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one.

Molecular Properties

Compound Name1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
PubChem CID139210791
Molecular FormulaC29H40O2
Molecular Weight420.64 g/mol
Exact Mass420.30
IUPAC Name1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(Cc2ccc(C(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C29H40O2/c1-3-5-7-9-11-13-28(30)26-19-15-24(16-20-26)23-25-17-21-27(22-18-25)29(31)14-12-10-8-6-4-2/h15-22H,3-14,23H2,1-2H3
InChIKeyZCUXMTCJPGNFHR-UHFFFAOYSA-N
XLogP8.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
4-nonanoylbenzaldehyde
CID 59691825
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-phenylheptadecan-1-one
CID 577626
1-[4-(butylaminomethyl)phenyl]octan-1-one
CID 142267372

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one?
The IUPAC name of 1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one (CID 139210791) is 1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one.
What is the SMILES notation for 1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one?
The canonical SMILES for 1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one is CCCCCCCC(=O)c1ccc(Cc2ccc(C(=O)CCCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one?
The InChIKey is ZCUXMTCJPGNFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O2/c1-3-5-7-9-11-13-28(30)26-19-15-24(16-20-26)23-25-17-21-27(22-18-25)29(31)14-12-10-8-6-4-2/h15-22H,3-14,23H2,1-2H3.
What are the key properties of 1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one?
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one has a molecular weight of 420.64 g/mol, XLogP of 8.36, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one is sourced from PubChem (CID 139210791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).