4-heptyl-2,5-di(pentadecyl)phenol

C43H80O — CID 90276181

IUPAC4-heptyl-2,5-di(pentadecyl)phenol
SMILESCCCCCCCCCCCCCCCc1cc(CCCCCCC)c(CCCCCCCCCCCCCCC)cc1O
InChIInChI=1S/C43H80O/c1-4-7-10-13-15-17-19-21-23-25-27-30-33-36-41-39-43(44)42(38-40(41)35-32-29-12-9-6-3)37-34-31-28-26-24-22-20-18-16-14-11-8-5-2/h38-39,44H,4-37H2,1-3H3
InChIKeyAWCLGABYSQOHJH-UHFFFAOYSA-N
MW613.11 g/mol
LogP15.17
Rot. Bonds34

About 4-heptyl-2,5-di(pentadecyl)phenol

4-heptyl-2,5-di(pentadecyl)phenol (PubChem CID 90276181) has the molecular formula C43H80O and a molecular weight of 613.11 g/mol. Its IUPAC name is 4-heptyl-2,5-di(pentadecyl)phenol.

Molecular Properties

Compound Name4-heptyl-2,5-di(pentadecyl)phenol
PubChem CID90276181
Molecular FormulaC43H80O
Molecular Weight613.11 g/mol
Exact Mass612.62
IUPAC Name4-heptyl-2,5-di(pentadecyl)phenol
SMILESCCCCCCCCCCCCCCCc1cc(CCCCCCC)c(CCCCCCCCCCCCCCC)cc1O
InChIInChI=1S/C43H80O/c1-4-7-10-13-15-17-19-21-23-25-27-30-33-36-41-39-43(44)42(38-40(41)35-32-29-12-9-6-3)37-34-31-28-26-24-22-20-18-16-14-11-8-5-2/h38-39,44H,4-37H2,1-3H3
InChIKeyAWCLGABYSQOHJH-UHFFFAOYSA-N
XLogP15.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.11
LogP ≤ 515.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5-didecylbenzene-1,2-diol
CID 15667809
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
2-tridecylbenzene-1,4-diol
CID 19033717
4-chloro-6-heptylbenzene-1,3-diol
CID 23195029
CID 70568956
CID 70568956
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
4-nonyl-2-pentylphenol
CID 86162849
CID 70369806
CID 70369806
4-bromo-2-hexylphenol
CID 22134514
4-bromo-2-dodecylphenol
CID 25207881
2-dodecylphenol
CID 160834917
2,4-dimethyl-5-pentadecylphenol
CID 166008290

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2,5-di(pentadecyl)phenol?
The IUPAC name of 4-heptyl-2,5-di(pentadecyl)phenol (CID 90276181) is 4-heptyl-2,5-di(pentadecyl)phenol.
What is the SMILES notation for 4-heptyl-2,5-di(pentadecyl)phenol?
The canonical SMILES for 4-heptyl-2,5-di(pentadecyl)phenol is CCCCCCCCCCCCCCCc1cc(CCCCCCC)c(CCCCCCCCCCCCCCC)cc1O.
What is the InChIKey of 4-heptyl-2,5-di(pentadecyl)phenol?
The InChIKey is AWCLGABYSQOHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H80O/c1-4-7-10-13-15-17-19-21-23-25-27-30-33-36-41-39-43(44)42(38-40(41)35-32-29-12-9-6-3)37-34-31-28-26-24-22-20-18-16-14-11-8-5-2/h38-39,44H,4-37H2,1-3H3.
What are the key properties of 4-heptyl-2,5-di(pentadecyl)phenol?
4-heptyl-2,5-di(pentadecyl)phenol has a molecular weight of 613.11 g/mol, XLogP of 15.17, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2,5-di(pentadecyl)phenol is sourced from PubChem (CID 90276181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).