9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one

C18H18O3 — CID 135069906

IUPAC9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one
SMILESCC(C)(C)C(O)c1ccc2c(=O)oc3ccccc3c2c1
InChIInChI=1S/C18H18O3/c1-18(2,3)16(19)11-8-9-13-14(10-11)12-6-4-5-7-15(12)21-17(13)20/h4-10,16,19H,1-3H3
InChIKeyTYIQRMZVMPONLD-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.03
Rot. Bonds1

About 9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one

9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one (PubChem CID 135069906) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one.

Molecular Properties

Compound Name9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one
PubChem CID135069906
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one
SMILESCC(C)(C)C(O)c1ccc2c(=O)oc3ccccc3c2c1
InChIInChI=1S/C18H18O3/c1-18(2,3)16(19)11-8-9-13-14(10-11)12-6-4-5-7-15(12)21-17(13)20/h4-10,16,19H,1-3H3
InChIKeyTYIQRMZVMPONLD-UHFFFAOYSA-N
XLogP4.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-dibenzofuran-2-ylethanol
CID 82758937
9-butylbenzo[c]chromen-6-one
CID 102375140
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
6-oxobenzo[c]chromene-3-carboxylic acid
CID 20530939
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
CID 140838592
2-(2,2,5,5-tetramethylhexan-3-yl)dibenzofuran
CID 143903536
8-fluoro-9-methylbenzo[c]chromen-6-one
CID 164685719
2-dibenzofuran-2-yl-N-methylpropanamide
CID 163614988
1-dibenzofuran-2-yl-2-methylpentan-1-ol
CID 63426339
6,17-ditert-butyl-11,22-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4(9),5,7,12,15(20),16,18-nonaene-10,21-dione
CID 122227213
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
CID 54680129
(S)-N-[(1R)-1-dibenzofuran-2-ylethyl]-2-methylpropane-2-sulfinamide
CID 176891324

Frequently Asked Questions

What is the IUPAC name of 9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one?
The IUPAC name of 9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one (CID 135069906) is 9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one.
What is the SMILES notation for 9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one?
The canonical SMILES for 9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one is CC(C)(C)C(O)c1ccc2c(=O)oc3ccccc3c2c1.
What is the InChIKey of 9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one?
The InChIKey is TYIQRMZVMPONLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-18(2,3)16(19)11-8-9-13-14(10-11)12-6-4-5-7-15(12)21-17(13)20/h4-10,16,19H,1-3H3.
What are the key properties of 9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one?
9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one has a molecular weight of 282.34 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-hydroxy-2,2-dimethylpropyl)benzo[c]chromen-6-one is sourced from PubChem (CID 135069906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).