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

C16H22O2 — CID 102208201

IUPAC(3S)-3-heptyl-3,4-dihydroisochromen-1-one
SMILESCCCCCCC[C@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H22O2/c1-2-3-4-5-6-10-14-12-13-9-7-8-11-15(13)16(17)18-14/h7-9,11,14H,2-6,10,12H2,1H3/t14-/m0/s1
InChIKeyXIPFSWSHUOVBDF-AWEZNQCLSA-N
MW246.35 g/mol
LogP4.13
Rot. Bonds6

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

(3S)-3-heptyl-3,4-dihydroisochromen-1-one (PubChem CID 102208201) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (3S)-3-heptyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-heptyl-3,4-dihydroisochromen-1-one
PubChem CID102208201
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(3S)-3-heptyl-3,4-dihydroisochromen-1-one
SMILESCCCCCCC[C@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H22O2/c1-2-3-4-5-6-10-14-12-13-9-7-8-11-15(13)16(17)18-14/h7-9,11,14H,2-6,10,12H2,1H3/t14-/m0/s1
InChIKeyXIPFSWSHUOVBDF-AWEZNQCLSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.13
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-heptyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-heptyl-3,4-dihydroisochromen-1-one (CID 102208201) is (3S)-3-heptyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-heptyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-heptyl-3,4-dihydroisochromen-1-one is CCCCCCC[C@H]1Cc2ccccc2C(=O)O1.
What is the InChIKey of (3S)-3-heptyl-3,4-dihydroisochromen-1-one?
The InChIKey is XIPFSWSHUOVBDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-3-4-5-6-10-14-12-13-9-7-8-11-15(13)16(17)18-14/h7-9,11,14H,2-6,10,12H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-heptyl-3,4-dihydroisochromen-1-one?
(3S)-3-heptyl-3,4-dihydroisochromen-1-one has a molecular weight of 246.35 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-heptyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 102208201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).