3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid

C18H26O5 — CID 163058501

IUPAC3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
SMILESCCCCCCCC1Cc2c(C)c(O)c(C(=O)O)c(O)c2CO1
InChIInChI=1S/C18H26O5/c1-3-4-5-6-7-8-12-9-13-11(2)16(19)15(18(21)22)17(20)14(13)10-23-12/h12,19-20H,3-10H2,1-2H3,(H,21,22)
InChIKeySNWYHMYDWIFBON-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.91
Rot. Bonds7

About 3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid

3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid (PubChem CID 163058501) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid.

Molecular Properties

Compound Name3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
PubChem CID163058501
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
SMILESCCCCCCCC1Cc2c(C)c(O)c(C(=O)O)c(O)c2CO1
InChIInChI=1S/C18H26O5/c1-3-4-5-6-7-8-12-9-13-11(2)16(19)15(18(21)22)17(20)14(13)10-23-12/h12,19-20H,3-10H2,1-2H3,(H,21,22)
InChIKeySNWYHMYDWIFBON-UHFFFAOYSA-N
XLogP3.91
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid?
The IUPAC name of 3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid (CID 163058501) is 3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid.
What is the SMILES notation for 3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid?
The canonical SMILES for 3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid is CCCCCCCC1Cc2c(C)c(O)c(C(=O)O)c(O)c2CO1.
What is the InChIKey of 3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid?
The InChIKey is SNWYHMYDWIFBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-3-4-5-6-7-8-12-9-13-11(2)16(19)15(18(21)22)17(20)14(13)10-23-12/h12,19-20H,3-10H2,1-2H3,(H,21,22).
What are the key properties of 3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid?
3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid has a molecular weight of 322.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-6,8-dihydroxy-5-methyl-3,4-dihydro-1H-isochromene-7-carboxylic acid is sourced from PubChem (CID 163058501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).