3-dodecyl-2-methylidenepentacosanoic acid

C38H74O2 — CID 87864826

IUPAC3-dodecyl-2-methylidenepentacosanoic acid
SMILESC=C(C(=O)O)C(CCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37(36(3)38(39)40)34-32-30-28-26-15-13-11-9-7-5-2/h37H,3-35H2,1-2H3,(H,39,40)
InChIKeyAVBSSIKFIASKBV-UHFFFAOYSA-N
MW563.01 g/mol
LogP13.77
Rot. Bonds34

About 3-dodecyl-2-methylidenepentacosanoic acid

3-dodecyl-2-methylidenepentacosanoic acid (PubChem CID 87864826) has the molecular formula C38H74O2 and a molecular weight of 563.01 g/mol. Its IUPAC name is 3-dodecyl-2-methylidenepentacosanoic acid.

Molecular Properties

Compound Name3-dodecyl-2-methylidenepentacosanoic acid
PubChem CID87864826
Molecular FormulaC38H74O2
Molecular Weight563.01 g/mol
Exact Mass562.57
IUPAC Name3-dodecyl-2-methylidenepentacosanoic acid
SMILESC=C(C(=O)O)C(CCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H74O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37(36(3)38(39)40)34-32-30-28-26-15-13-11-9-7-5-2/h37H,3-35H2,1-2H3,(H,39,40)
InChIKeyAVBSSIKFIASKBV-UHFFFAOYSA-N
XLogP13.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.01
LogP ≤ 513.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidene-3-pentyloctanoic acid
CID 87510029
2-methylidene-3-propylnonadecanoic acid
CID 174308550
3-ethyl-2-methylideneundecanoic acid
CID 87290389
2-methylidene-3-octyldodecanamide
CID 87240147
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylnonanoic acid
CID 18521424
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-nonylpentadecanoic acid
CID 139605044
2-hexylpentacosanoic acid
CID 158257677
2-dodecyloctacosanoic acid
CID 90897371

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-methylidenepentacosanoic acid?
The IUPAC name of 3-dodecyl-2-methylidenepentacosanoic acid (CID 87864826) is 3-dodecyl-2-methylidenepentacosanoic acid.
What is the SMILES notation for 3-dodecyl-2-methylidenepentacosanoic acid?
The canonical SMILES for 3-dodecyl-2-methylidenepentacosanoic acid is C=C(C(=O)O)C(CCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-dodecyl-2-methylidenepentacosanoic acid?
The InChIKey is AVBSSIKFIASKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O2/c1-4-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37(36(3)38(39)40)34-32-30-28-26-15-13-11-9-7-5-2/h37H,3-35H2,1-2H3,(H,39,40).
What are the key properties of 3-dodecyl-2-methylidenepentacosanoic acid?
3-dodecyl-2-methylidenepentacosanoic acid has a molecular weight of 563.01 g/mol, XLogP of 13.77, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-methylidenepentacosanoic acid is sourced from PubChem (CID 87864826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).