acetylene;pentacosa-10,12-diynoic acid

C29H46O2 — CID 157131898

IUPACacetylene;pentacosa-10,12-diynoic acid
SMILESC#C.C#C.CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
InChIInChI=1S/C25H42O2.2C2H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27;2*1-2/h2-12,17-24H2,1H3,(H,26,27);2*1-2H
InChIKeyAJECKTMDDCJKRI-UHFFFAOYSA-N
MW426.69 g/mol
LogP8.01
Rot. Bonds18

About acetylene;pentacosa-10,12-diynoic acid

acetylene;pentacosa-10,12-diynoic acid (PubChem CID 157131898) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is acetylene;pentacosa-10,12-diynoic acid.

Molecular Properties

Compound Nameacetylene;pentacosa-10,12-diynoic acid
PubChem CID157131898
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Nameacetylene;pentacosa-10,12-diynoic acid
SMILESC#C.C#C.CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O
InChIInChI=1S/C25H42O2.2C2H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27;2*1-2/h2-12,17-24H2,1H3,(H,26,27);2*1-2H
InChIKeyAJECKTMDDCJKRI-UHFFFAOYSA-N
XLogP8.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 58.01
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

octadeca-8,10-diynoic acid
CID 5312666
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
hentriaconta-12,14-diynoic acid
CID 134916943
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
docosa-4,6-diynoic acid
CID 155657987
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
dotriacont-13-ynoic acid
CID 16654690
dodec-6-ynoic acid
CID 5312609
tricosa-10,12-diynedioic acid
CID 3516470

Frequently Asked Questions

What is the IUPAC name of acetylene;pentacosa-10,12-diynoic acid?
The IUPAC name of acetylene;pentacosa-10,12-diynoic acid (CID 157131898) is acetylene;pentacosa-10,12-diynoic acid.
What is the SMILES notation for acetylene;pentacosa-10,12-diynoic acid?
The canonical SMILES for acetylene;pentacosa-10,12-diynoic acid is C#C.C#C.CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O.
What is the InChIKey of acetylene;pentacosa-10,12-diynoic acid?
The InChIKey is AJECKTMDDCJKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2.2C2H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27;2*1-2/h2-12,17-24H2,1H3,(H,26,27);2*1-2H.
What are the key properties of acetylene;pentacosa-10,12-diynoic acid?
acetylene;pentacosa-10,12-diynoic acid has a molecular weight of 426.69 g/mol, XLogP of 8.01, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;pentacosa-10,12-diynoic acid is sourced from PubChem (CID 157131898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).