2H-chromene;octadecanoic acid

C27H44O3 — CID 70524684

IUPAC2H-chromene;octadecanoic acid
SMILESC1=Cc2ccccc2OC1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C9H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-6-9-8(4-1)5-3-7-10-9/h2-17H2,1H3,(H,19,20);1-6H,7H2
InChIKeyQPOOQGHVZXZUGL-UHFFFAOYSA-N
MW416.65 g/mol
LogP8.42
Rot. Bonds16

About 2H-chromene;octadecanoic acid

2H-chromene;octadecanoic acid (PubChem CID 70524684) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is 2H-chromene;octadecanoic acid.

Molecular Properties

Compound Name2H-chromene;octadecanoic acid
PubChem CID70524684
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Name2H-chromene;octadecanoic acid
SMILESC1=Cc2ccccc2OC1.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O2.C9H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-6-9-8(4-1)5-3-7-10-9/h2-17H2,1H3,(H,19,20);1-6H,7H2
InChIKeyQPOOQGHVZXZUGL-UHFFFAOYSA-N
XLogP8.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2H-chromene;octadecanoic acid?
The IUPAC name of 2H-chromene;octadecanoic acid (CID 70524684) is 2H-chromene;octadecanoic acid.
What is the SMILES notation for 2H-chromene;octadecanoic acid?
The canonical SMILES for 2H-chromene;octadecanoic acid is C1=Cc2ccccc2OC1.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 2H-chromene;octadecanoic acid?
The InChIKey is QPOOQGHVZXZUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C9H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-6-9-8(4-1)5-3-7-10-9/h2-17H2,1H3,(H,19,20);1-6H,7H2.
What are the key properties of 2H-chromene;octadecanoic acid?
2H-chromene;octadecanoic acid has a molecular weight of 416.65 g/mol, XLogP of 8.42, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromene;octadecanoic acid is sourced from PubChem (CID 70524684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).