3,4-di(propan-2-yl)isochromen-1-one

C15H18O2 — CID 102450285

IUPAC3,4-di(propan-2-yl)isochromen-1-one
SMILESCC(C)c1oc(=O)c2ccccc2c1C(C)C
InChIInChI=1S/C15H18O2/c1-9(2)13-11-7-5-6-8-12(11)15(16)17-14(13)10(3)4/h5-10H,1-4H3
InChIKeyXVMDGFVMWAYUTO-UHFFFAOYSA-N
MW230.31 g/mol
LogP4.04
Rot. Bonds2

About 3,4-di(propan-2-yl)isochromen-1-one

3,4-di(propan-2-yl)isochromen-1-one (PubChem CID 102450285) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3,4-di(propan-2-yl)isochromen-1-one.

Molecular Properties

Compound Name3,4-di(propan-2-yl)isochromen-1-one
PubChem CID102450285
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name3,4-di(propan-2-yl)isochromen-1-one
SMILESCC(C)c1oc(=O)c2ccccc2c1C(C)C
InChIInChI=1S/C15H18O2/c1-9(2)13-11-7-5-6-8-12(11)15(16)17-14(13)10(3)4/h5-10H,1-4H3
InChIKeyXVMDGFVMWAYUTO-UHFFFAOYSA-N
XLogP4.04
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-3-propan-2-ylisochromen-1-one
CID 123749566
benzo[d][2]benzoxepine-5,7-dione;ethane
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3-(1-hydroxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]isochromen-1-one
CID 118131486
CID 136679660
CID 136679660
3-(1-bromoethyl)-4-(6-methyl-3-pyridinyl)isochromen-1-one
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3-(1-hydroxyethyl)isochromen-1-one
CID 11171487
3-(1-aminoethyl)isochromen-1-one
CID 123222281
3-(methylamino)benzo[d][2]benzoxepine-5,7-dione
CID 141358200
3,4-dimethoxyisochromen-1-one
CID 22924346
4-hydroxy-3-(3-oxo-1-phenylbutyl)isochromen-1-one
CID 76852275
2,3-dimethyl-1,4-di(propan-2-yl)naphthalene;ethane;propane
CID 142079923
8,17-dioxaheptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,10,12,14,18,20,22,24(36),25,27,29,32,34-hexadecaene-9,16-dione
CID 59760668

Frequently Asked Questions

What is the IUPAC name of 3,4-di(propan-2-yl)isochromen-1-one?
The IUPAC name of 3,4-di(propan-2-yl)isochromen-1-one (CID 102450285) is 3,4-di(propan-2-yl)isochromen-1-one.
What is the SMILES notation for 3,4-di(propan-2-yl)isochromen-1-one?
The canonical SMILES for 3,4-di(propan-2-yl)isochromen-1-one is CC(C)c1oc(=O)c2ccccc2c1C(C)C.
What is the InChIKey of 3,4-di(propan-2-yl)isochromen-1-one?
The InChIKey is XVMDGFVMWAYUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-9(2)13-11-7-5-6-8-12(11)15(16)17-14(13)10(3)4/h5-10H,1-4H3.
What are the key properties of 3,4-di(propan-2-yl)isochromen-1-one?
3,4-di(propan-2-yl)isochromen-1-one has a molecular weight of 230.31 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(propan-2-yl)isochromen-1-one is sourced from PubChem (CID 102450285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).