2H-chromene;octanoic acid

C17H24O3 — CID 67444505

IUPAC2H-chromene;octanoic acid
SMILESC1=Cc2ccccc2OC1.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/h1-6H,7H2;2-7H2,1H3,(H,9,10)
InChIKeyCQCMTJVLLNGCHR-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.52
Rot. Bonds6

About 2H-chromene;octanoic acid

2H-chromene;octanoic acid (PubChem CID 67444505) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2H-chromene;octanoic acid.

Molecular Properties

Compound Name2H-chromene;octanoic acid
PubChem CID67444505
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name2H-chromene;octanoic acid
SMILESC1=Cc2ccccc2OC1.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/h1-6H,7H2;2-7H2,1H3,(H,9,10)
InChIKeyCQCMTJVLLNGCHR-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2H-chromene;octanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2H-chromene;octadecanoic acid
CID 70524684
2H-chromene;gold
CID 87399777
4H-chromene;octanoic acid
CID 67444508
2H-chromene;manganese;titanium
CID 174506783
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
arsoric acid;2H-chromene;copper
CID 87233402
CID 174785352
CID 174785352
cobalt;octanoic acid;1,2-xylene
CID 175075701
2-benzofuran-1,3-dione;octadecanoic acid
CID 88717434
hexanoic acid;1,4-xylene
CID 23205671
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900

Frequently Asked Questions

What is the IUPAC name of 2H-chromene;octanoic acid?
The IUPAC name of 2H-chromene;octanoic acid (CID 67444505) is 2H-chromene;octanoic acid.
What is the SMILES notation for 2H-chromene;octanoic acid?
The canonical SMILES for 2H-chromene;octanoic acid is C1=Cc2ccccc2OC1.CCCCCCCC(=O)O.
What is the InChIKey of 2H-chromene;octanoic acid?
The InChIKey is CQCMTJVLLNGCHR-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/h1-6H,7H2;2-7H2,1H3,(H,9,10).
What are the key properties of 2H-chromene;octanoic acid?
2H-chromene;octanoic acid has a molecular weight of 276.38 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromene;octanoic acid is sourced from PubChem (CID 67444505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).