3-(4-methylpentyl)-3,4-dihydroisochromen-1-one

C15H20O2 — CID 102480688

IUPAC3-(4-methylpentyl)-3,4-dihydroisochromen-1-one
SMILESCC(C)CCCC1Cc2ccccc2C(=O)O1
InChIInChI=1S/C15H20O2/c1-11(2)6-5-8-13-10-12-7-3-4-9-14(12)15(16)17-13/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3
InChIKeyAKCGFPOONKBKKH-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.59
Rot. Bonds4

About 3-(4-methylpentyl)-3,4-dihydroisochromen-1-one

3-(4-methylpentyl)-3,4-dihydroisochromen-1-one (PubChem CID 102480688) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-(4-methylpentyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-(4-methylpentyl)-3,4-dihydroisochromen-1-one
PubChem CID102480688
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name3-(4-methylpentyl)-3,4-dihydroisochromen-1-one
SMILESCC(C)CCCC1Cc2ccccc2C(=O)O1
InChIInChI=1S/C15H20O2/c1-11(2)6-5-8-13-10-12-7-3-4-9-14(12)15(16)17-13/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3
InChIKeyAKCGFPOONKBKKH-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-pentadecyl-3,4-dihydroisochromen-1-one
CID 101031026
(3S)-3-heptyl-3,4-dihydroisochromen-1-one
CID 102208201
3-propyl-3,4-dihydroisochromen-1-one
CID 11116834
3-(hydroxymethyl)-3,4-dihydroisochromen-1-one
CID 85204025
3-benzyl-3,4-dihydroisochromen-1-one
CID 10728624
(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
CID 71665535
3-(3-methylbutyl)-3H-2-benzofuran-1-one
CID 18348252
2-(4-chloroheptyl)-2,3-dihydro-1-benzofuran
CID 66363473
2-(4-methylpentyl)-1,2,3,4-tetrahydronaphthalene
CID 102001272
(3S)-3-[1-(dimethylamino)-2-methylpropan-2-yl]-3,4-dihydroisochromen-1-one
CID 92840490
2-(3-methylbutyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
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CID 106781112

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-(4-methylpentyl)-3,4-dihydroisochromen-1-one (CID 102480688) is 3-(4-methylpentyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-(4-methylpentyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-(4-methylpentyl)-3,4-dihydroisochromen-1-one is CC(C)CCCC1Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-(4-methylpentyl)-3,4-dihydroisochromen-1-one?
The InChIKey is AKCGFPOONKBKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-11(2)6-5-8-13-10-12-7-3-4-9-14(12)15(16)17-13/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3.
What are the key properties of 3-(4-methylpentyl)-3,4-dihydroisochromen-1-one?
3-(4-methylpentyl)-3,4-dihydroisochromen-1-one has a molecular weight of 232.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 102480688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).