chrysen-1-yl hexyl carbonate

C25H24O3 — CID 175200150

IUPACchrysen-1-yl hexyl carbonate
SMILESCCCCCCOC(=O)Oc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C25H24O3/c1-2-3-4-7-17-27-25(26)28-24-12-8-11-20-22-14-13-18-9-5-6-10-19(18)21(22)15-16-23(20)24/h5-6,8-16H,2-4,7,17H2,1H3
InChIKeyJVLKDUOPBUKINZ-UHFFFAOYSA-N
MW372.46 g/mol
LogP7.24
Rot. Bonds6

About chrysen-1-yl hexyl carbonate

chrysen-1-yl hexyl carbonate (PubChem CID 175200150) has the molecular formula C25H24O3 and a molecular weight of 372.46 g/mol. Its IUPAC name is chrysen-1-yl hexyl carbonate.

Molecular Properties

Compound Namechrysen-1-yl hexyl carbonate
PubChem CID175200150
Molecular FormulaC25H24O3
Molecular Weight372.46 g/mol
Exact Mass372.17
IUPAC Namechrysen-1-yl hexyl carbonate
SMILESCCCCCCOC(=O)Oc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C25H24O3/c1-2-3-4-7-17-27-25(26)28-24-12-8-11-20-22-14-13-18-9-5-6-10-19(18)21(22)15-16-23(20)24/h5-6,8-16H,2-4,7,17H2,1H3
InChIKeyJVLKDUOPBUKINZ-UHFFFAOYSA-N
XLogP7.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl pentyl carbonate
CID 175011067
1-decoxyphenanthrene
CID 140993229
(2-aminophenyl) pentyl carbonate
CID 139745164
1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
CID 6423492
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
(2-butylphenyl) hexyl carbonate
CID 67178148
octyl (2-pentylphenyl) carbonate
CID 67181173
hexyl (2-propylphenyl) carbonate
CID 67179757
chrysen-1-yl (2-methylphenyl) carbonate
CID 175197384
hexyl (2-phenylphenyl) carbonate
CID 67180373
octyl [2-(trifluoromethyl)phenyl] carbonate
CID 154202419

Frequently Asked Questions

What is the IUPAC name of chrysen-1-yl hexyl carbonate?
The IUPAC name of chrysen-1-yl hexyl carbonate (CID 175200150) is chrysen-1-yl hexyl carbonate.
What is the SMILES notation for chrysen-1-yl hexyl carbonate?
The canonical SMILES for chrysen-1-yl hexyl carbonate is CCCCCCOC(=O)Oc1cccc2c1ccc1c3ccccc3ccc21.
What is the InChIKey of chrysen-1-yl hexyl carbonate?
The InChIKey is JVLKDUOPBUKINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O3/c1-2-3-4-7-17-27-25(26)28-24-12-8-11-20-22-14-13-18-9-5-6-10-19(18)21(22)15-16-23(20)24/h5-6,8-16H,2-4,7,17H2,1H3.
What are the key properties of chrysen-1-yl hexyl carbonate?
chrysen-1-yl hexyl carbonate has a molecular weight of 372.46 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chrysen-1-yl hexyl carbonate is sourced from PubChem (CID 175200150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).