2-(5-phenylpenta-2,4-diynyl)octanoic acid

C19H22O2 — CID 138625702

IUPAC2-(5-phenylpenta-2,4-diynyl)octanoic acid
SMILESCCCCCCC(CC#CC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H22O2/c1-2-3-4-10-15-18(19(20)21)16-11-6-9-14-17-12-7-5-8-13-17/h5,7-8,12-13,18H,2-4,10,15-16H2,1H3,(H,20,21)
InChIKeySPBPGOSXPSKVBE-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.10
Rot. Bonds7

About 2-(5-phenylpenta-2,4-diynyl)octanoic acid

2-(5-phenylpenta-2,4-diynyl)octanoic acid (PubChem CID 138625702) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-(5-phenylpenta-2,4-diynyl)octanoic acid.

Molecular Properties

Compound Name2-(5-phenylpenta-2,4-diynyl)octanoic acid
PubChem CID138625702
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name2-(5-phenylpenta-2,4-diynyl)octanoic acid
SMILESCCCCCCC(CC#CC#Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H22O2/c1-2-3-4-10-15-18(19(20)21)16-11-6-9-14-17-12-7-5-8-13-17/h5,7-8,12-13,18H,2-4,10,15-16H2,1H3,(H,20,21)
InChIKeySPBPGOSXPSKVBE-UHFFFAOYSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenyldec-1-yn-4-ol
CID 15174596
2-benzyldodecanoic acid
CID 14250629
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745

Frequently Asked Questions

What is the IUPAC name of 2-(5-phenylpenta-2,4-diynyl)octanoic acid?
The IUPAC name of 2-(5-phenylpenta-2,4-diynyl)octanoic acid (CID 138625702) is 2-(5-phenylpenta-2,4-diynyl)octanoic acid.
What is the SMILES notation for 2-(5-phenylpenta-2,4-diynyl)octanoic acid?
The canonical SMILES for 2-(5-phenylpenta-2,4-diynyl)octanoic acid is CCCCCCC(CC#CC#Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(5-phenylpenta-2,4-diynyl)octanoic acid?
The InChIKey is SPBPGOSXPSKVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-2-3-4-10-15-18(19(20)21)16-11-6-9-14-17-12-7-5-8-13-17/h5,7-8,12-13,18H,2-4,10,15-16H2,1H3,(H,20,21).
What are the key properties of 2-(5-phenylpenta-2,4-diynyl)octanoic acid?
2-(5-phenylpenta-2,4-diynyl)octanoic acid has a molecular weight of 282.38 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenylpenta-2,4-diynyl)octanoic acid is sourced from PubChem (CID 138625702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).