7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one

C20H26O4 — CID 162946404

IUPAC7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one
SMILESCC=CC1=CC2=CC(=O)C(C)(O)C(CC(=O)CCCCC)C2=CO1
InChIInChI=1S/C20H26O4/c1-4-6-7-9-15(21)12-18-17-13-24-16(8-5-2)10-14(17)11-19(22)20(18,3)23/h5,8,10-11,13,18,23H,4,6-7,9,12H2,1-3H3
InChIKeySYGLEMBXPNRULF-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.78
Rot. Bonds7

About 7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one

7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one (PubChem CID 162946404) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one.

Molecular Properties

Compound Name7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one
PubChem CID162946404
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one
SMILESCC=CC1=CC2=CC(=O)C(C)(O)C(CC(=O)CCCCC)C2=CO1
InChIInChI=1S/C20H26O4/c1-4-6-7-9-15(21)12-18-17-13-24-16(8-5-2)10-14(17)11-19(22)20(18,3)23/h5,8,10-11,13,18,23H,4,6-7,9,12H2,1-3H3
InChIKeySYGLEMBXPNRULF-UHFFFAOYSA-N
XLogP3.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6aR,9R,9aR)-9-hexanoyl-6a-methyl-3-[(Z)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162992392
(6aS,9R,9aR)-6a-methyl-9-octanoyl-3-[(Z)-prop-1-enyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
CID 162955565
(9R,9aR)-3-hexanoyl-9-hydroxy-9a-methyl-9-(2-oxopropyl)-6-prop-1-enylfuro[3,2-g]isochromen-2-one
CID 162879048
(3S,3aR,9aR)-3-hexanoyl-3a,9a-dimethyl-6-[(Z)-prop-1-enyl]-4,8-dihydro-3H-furo[3,2-g]isochromene-2,9-dione
CID 170990802
formic acid;henicosane-7,12-dione
CID 175044766
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
octacosan-8-one
CID 86052342
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
pentacosan-7-one
CID 54551687

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one?
The IUPAC name of 7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one (CID 162946404) is 7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one.
What is the SMILES notation for 7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one?
The canonical SMILES for 7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one is CC=CC1=CC2=CC(=O)C(C)(O)C(CC(=O)CCCCC)C2=CO1.
What is the InChIKey of 7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one?
The InChIKey is SYGLEMBXPNRULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-4-6-7-9-15(21)12-18-17-13-24-16(8-5-2)10-14(17)11-19(22)20(18,3)23/h5,8,10-11,13,18,23H,4,6-7,9,12H2,1-3H3.
What are the key properties of 7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one?
7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one has a molecular weight of 330.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-methyl-8-(2-oxoheptyl)-3-prop-1-enyl-8H-isochromen-6-one is sourced from PubChem (CID 162946404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).