pentanoic acid;tetracosan-11-ol

C29H60O3 — CID 175196801

IUPACpentanoic acid;tetracosan-11-ol
SMILESCCCCC(=O)O.CCCCCCCCCCCCCC(O)CCCCCCCCCC
InChIInChI=1S/C24H50O.C5H10O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-24(25)22-20-18-16-12-10-8-6-4-2;1-2-3-4-5(6)7/h24-25H,3-23H2,1-2H3;2-4H2,1H3,(H,6,7)
InChIKeyYMJPPQUGOYSJEY-UHFFFAOYSA-N
MW456.80 g/mol
LogP9.84
Rot. Bonds24

About pentanoic acid;tetracosan-11-ol

pentanoic acid;tetracosan-11-ol (PubChem CID 175196801) has the molecular formula C29H60O3 and a molecular weight of 456.80 g/mol. Its IUPAC name is pentanoic acid;tetracosan-11-ol.

Molecular Properties

Compound Namepentanoic acid;tetracosan-11-ol
PubChem CID175196801
Molecular FormulaC29H60O3
Molecular Weight456.80 g/mol
Exact Mass456.45
IUPAC Namepentanoic acid;tetracosan-11-ol
SMILESCCCCC(=O)O.CCCCCCCCCCCCCC(O)CCCCCCCCCC
InChIInChI=1S/C24H50O.C5H10O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-24(25)22-20-18-16-12-10-8-6-4-2;1-2-3-4-5(6)7/h24-25H,3-23H2,1-2H3;2-4H2,1H3,(H,6,7)
InChIKeyYMJPPQUGOYSJEY-UHFFFAOYSA-N
XLogP9.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
5-hydroxyhexadecanoic acid
CID 5312761
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
12-hydroxyheptacosanoic acid
CID 169276954

Frequently Asked Questions

What is the IUPAC name of pentanoic acid;tetracosan-11-ol?
The IUPAC name of pentanoic acid;tetracosan-11-ol (CID 175196801) is pentanoic acid;tetracosan-11-ol.
What is the SMILES notation for pentanoic acid;tetracosan-11-ol?
The canonical SMILES for pentanoic acid;tetracosan-11-ol is CCCCC(=O)O.CCCCCCCCCCCCCC(O)CCCCCCCCCC.
What is the InChIKey of pentanoic acid;tetracosan-11-ol?
The InChIKey is YMJPPQUGOYSJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O.C5H10O2/c1-3-5-7-9-11-13-14-15-17-19-21-23-24(25)22-20-18-16-12-10-8-6-4-2;1-2-3-4-5(6)7/h24-25H,3-23H2,1-2H3;2-4H2,1H3,(H,6,7).
What are the key properties of pentanoic acid;tetracosan-11-ol?
pentanoic acid;tetracosan-11-ol has a molecular weight of 456.80 g/mol, XLogP of 9.84, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoic acid;tetracosan-11-ol is sourced from PubChem (CID 175196801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).