(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one

C24H38O2 — CID 101031026

IUPAC(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
SMILESCCCCCCCCCCCCCCC[C@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-20-21-17-15-16-19-23(21)24(25)26-22/h15-17,19,22H,2-14,18,20H2,1H3/t22-/m0/s1
InChIKeyGRGBMOASCASURG-QFIPXVFZSA-N
MW358.57 g/mol
LogP7.25
Rot. Bonds14

About (3S)-3-pentadecyl-3,4-dihydroisochromen-1-one

(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one (PubChem CID 101031026) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is (3S)-3-pentadecyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
PubChem CID101031026
Molecular FormulaC24H38O2
Molecular Weight358.57 g/mol
Exact Mass358.29
IUPAC Name(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
SMILESCCCCCCCCCCCCCCC[C@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-20-21-17-15-16-19-23(21)24(25)26-22/h15-17,19,22H,2-14,18,20H2,1H3/t22-/m0/s1
InChIKeyGRGBMOASCASURG-QFIPXVFZSA-N
XLogP7.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S)-3-pentadecyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-pentadecyl-3,4-dihydroisochromen-1-one (CID 101031026) is (3S)-3-pentadecyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-pentadecyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-pentadecyl-3,4-dihydroisochromen-1-one is CCCCCCCCCCCCCCC[C@H]1Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-3-pentadecyl-3,4-dihydroisochromen-1-one?
The InChIKey is GRGBMOASCASURG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-20-21-17-15-16-19-23(21)24(25)26-22/h15-17,19,22H,2-14,18,20H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-3-pentadecyl-3,4-dihydroisochromen-1-one?
(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one has a molecular weight of 358.57 g/mol, XLogP of 7.25, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pentadecyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 101031026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).