3-octyl-2,4-dihydrochromene-3-carboxylic acid

C18H26O3 — CID 65406790

IUPAC3-octyl-2,4-dihydrochromene-3-carboxylic acid
SMILESCCCCCCCCC1(C(=O)O)COc2ccccc2C1
InChIInChI=1S/C18H26O3/c1-2-3-4-5-6-9-12-18(17(19)20)13-15-10-7-8-11-16(15)21-14-18/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,19,20)
InChIKeySXQXDGKSSODSDB-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.44
Rot. Bonds8

About 3-octyl-2,4-dihydrochromene-3-carboxylic acid

3-octyl-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 65406790) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 3-octyl-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-octyl-2,4-dihydrochromene-3-carboxylic acid
PubChem CID65406790
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name3-octyl-2,4-dihydrochromene-3-carboxylic acid
SMILESCCCCCCCCC1(C(=O)O)COc2ccccc2C1
InChIInChI=1S/C18H26O3/c1-2-3-4-5-6-9-12-18(17(19)20)13-15-10-7-8-11-16(15)21-14-18/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,19,20)
InChIKeySXQXDGKSSODSDB-UHFFFAOYSA-N
XLogP4.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.44
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

2-octyl-1,3-dihydroindene-2-carboxylic acid
CID 65406419
3-(2-methylidenebutyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429352
3-(2-methylprop-2-enyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79428492
3-(2-hydroxypropyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429351
3-[2-(1-methylimidazol-2-yl)ethyl]-2,4-dihydrochromene-3-carboxylic acid
CID 114532606
3-[(2-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
CID 65407559
3-[(4-chlorophenyl)methyl]-2,4-dihydrochromene-3-carboxylic acid
CID 65406792
3-[(1-methylpyrazol-3-yl)methyl]-2,4-dihydrochromene-3-carboxylic acid
CID 82871618
3-(1,2-oxazol-4-ylmethyl)-2,4-dihydrochromene-3-carboxylic acid
CID 79429443
[(3S)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674979
[(3R)-3-heptyl-2H-1,4-benzodioxin-3-yl]methanol
CID 124674980
2-[(4-decyl-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaen-4-yl)oxy]acetic acid
CID 14747267

Frequently Asked Questions

What is the IUPAC name of 3-octyl-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-octyl-2,4-dihydrochromene-3-carboxylic acid (CID 65406790) is 3-octyl-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-octyl-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-octyl-2,4-dihydrochromene-3-carboxylic acid is CCCCCCCCC1(C(=O)O)COc2ccccc2C1.
What is the InChIKey of 3-octyl-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is SXQXDGKSSODSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-3-4-5-6-9-12-18(17(19)20)13-15-10-7-8-11-16(15)21-14-18/h7-8,10-11H,2-6,9,12-14H2,1H3,(H,19,20).
What are the key properties of 3-octyl-2,4-dihydrochromene-3-carboxylic acid?
3-octyl-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 290.40 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 65406790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).