18-methylideneicosanoic acid

C21H40O2 — CID 154487805

IUPAC18-methylideneicosanoic acid
SMILESC=C(CC)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h2-19H2,1H3,(H,22,23)
InChIKeyYVZBMUPLQKEDDN-UHFFFAOYSA-N
MW324.55 g/mol
LogP7.28
Rot. Bonds18

About 18-methylideneicosanoic acid

18-methylideneicosanoic acid (PubChem CID 154487805) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 18-methylideneicosanoic acid.

Molecular Properties

Compound Name18-methylideneicosanoic acid
PubChem CID154487805
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name18-methylideneicosanoic acid
SMILESC=C(CC)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H40O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h2-19H2,1H3,(H,22,23)
InChIKeyYVZBMUPLQKEDDN-UHFFFAOYSA-N
XLogP7.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

dodecanoic acid;5-methylidenenonane
CID 87640526
3,8,15,20-tetramethylidenedocosane
CID 176610318
3-methylidenedecane
CID 21453024
11-hydroxydodec-11-enoic acid
CID 23566131
dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
heptakis(decanedioic acid);ethene
CID 173236204
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033

Frequently Asked Questions

What is the IUPAC name of 18-methylideneicosanoic acid?
The IUPAC name of 18-methylideneicosanoic acid (CID 154487805) is 18-methylideneicosanoic acid.
What is the SMILES notation for 18-methylideneicosanoic acid?
The canonical SMILES for 18-methylideneicosanoic acid is C=C(CC)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-methylideneicosanoic acid?
The InChIKey is YVZBMUPLQKEDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h2-19H2,1H3,(H,22,23).
What are the key properties of 18-methylideneicosanoic acid?
18-methylideneicosanoic acid has a molecular weight of 324.55 g/mol, XLogP of 7.28, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methylideneicosanoic acid is sourced from PubChem (CID 154487805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).