4H-chromene;octanoic acid

C17H24O3 — CID 67444508

IUPAC4H-chromene;octanoic acid
SMILESC1=COc2ccccc2C1.CCCCCCCC(=O)O
InChIInChI=1S/C9H8O.C8H16O2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-3-4-5-6-7-8(9)10/h1-4,6-7H,5H2;2-7H2,1H3,(H,9,10)
InChIKeyIRLAYRBKVMHFER-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.57
Rot. Bonds6

About 4H-chromene;octanoic acid

4H-chromene;octanoic acid (PubChem CID 67444508) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4H-chromene;octanoic acid.

Molecular Properties

Compound Name4H-chromene;octanoic acid
PubChem CID67444508
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4H-chromene;octanoic acid
SMILESC1=COc2ccccc2C1.CCCCCCCC(=O)O
InChIInChI=1S/C9H8O.C8H16O2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-3-4-5-6-7-8(9)10/h1-4,6-7H,5H2;2-7H2,1H3,(H,9,10)
InChIKeyIRLAYRBKVMHFER-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.57
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

2H-chromene;octanoic acid
CID 67444505
2H-chromene;octadecanoic acid
CID 70524684
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CID 175393308
benzene;hexadecanoic acid
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CID 87141410
CID 87141410
cobalt;octanoic acid;1,2-xylene
CID 175075701
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CID 88717434
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
calcium;hydride;octadecanoic acid;phenol
CID 173411979
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234

Frequently Asked Questions

What is the IUPAC name of 4H-chromene;octanoic acid?
The IUPAC name of 4H-chromene;octanoic acid (CID 67444508) is 4H-chromene;octanoic acid.
What is the SMILES notation for 4H-chromene;octanoic acid?
The canonical SMILES for 4H-chromene;octanoic acid is C1=COc2ccccc2C1.CCCCCCCC(=O)O.
What is the InChIKey of 4H-chromene;octanoic acid?
The InChIKey is IRLAYRBKVMHFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O.C8H16O2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-3-4-5-6-7-8(9)10/h1-4,6-7H,5H2;2-7H2,1H3,(H,9,10).
What are the key properties of 4H-chromene;octanoic acid?
4H-chromene;octanoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-chromene;octanoic acid is sourced from PubChem (CID 67444508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).