1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene

C23H26O2 — CID 174551823

IUPAC1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene
SMILESCCCC(=O)CO.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H10O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-3-5(7)4-6/h1,3,5,7,9-12H,2,4,6,8H2;6H,2-4H2,1H3
InChIKeyNBFZMRPMGCFBLK-UHFFFAOYSA-N
MW334.46 g/mol
LogP5.22
Rot. Bonds3

About 1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene

1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene (PubChem CID 174551823) has the molecular formula C23H26O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene
PubChem CID174551823
Molecular FormulaC23H26O2
Molecular Weight334.46 g/mol
Exact Mass334.19
IUPAC Name1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene
SMILESCCCC(=O)CO.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C5H10O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-3-5(7)4-6/h1,3,5,7,9-12H,2,4,6,8H2;6H,2-4H2,1H3
InChIKeyNBFZMRPMGCFBLK-UHFFFAOYSA-N
XLogP5.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;1,2,3,4-tetrahydrochrysene
CID 174298676
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phthalic acid;1,2,3,4-tetrahydrochrysene
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CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174280624
phenol;1,2,3,4-tetrahydrochrysene
CID 174851188
CID 174744465
CID 174744465
CID 174564853
CID 174564853
1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
CID 175241549
butyl 2-methylprop-2-enoate;1,2,3,4-tetrahydrochrysene
CID 174613110

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene (CID 174551823) is 1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene is CCCC(=O)CO.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene?
The InChIKey is NBFZMRPMGCFBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C5H10O2/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-3-5(7)4-6/h1,3,5,7,9-12H,2,4,6,8H2;6H,2-4H2,1H3.
What are the key properties of 1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene?
1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene has a molecular weight of 334.46 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174551823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).